(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C108H159N25O30S5 — CID 77282103

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 77282103) has the molecular formula C108H159N25O30S5 and a molecular weight of 2447.94 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 77282103
• Molecular Formula: C108H159N25O30S5
• Molecular Weight: 2447.94 g/mol
• Exact Mass: 2446.03
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C108H159N25O30S5/c1-13-56(9)86(106(160)124-76(108(162)163)40-61-43-112-66-25-19-18-24-64(61)66)133-107(161)87(57(10)14-2)132-98(152)75(42-84(140)141)122-94(148)71(37-54(5)6)118-97(151)74(41-62-44-111-52-113-62)121-102(156)80-49-166-165-48-65(110)89(143)125-77(45-134)101(155)130-81-50-167-168-51-82(104(158)131-85(55(7)8)105(159)123-73(39-60-27-29-63(137)30-28-60)95(149)120-72(96(150)129-80)38-59-22-16-15-17-23-59)128-92(146)68(31-32-83(138)139)116-91(145)67(26-20-21-34-109)115-88(142)58(11)114-90(144)69(33-35-164-12)117-93(147)70(36-53(3)4)119-99(153)78(46-135)126-100(154)79(47-136)127-103(81)157/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-87,112,134-137H,13-14,20-21,26,31-42,45-51,109-110H2,1-12H3,(H,111,113)(H,114,144)(H,115,142)(H,116,145)(H,117,147)(H,118,151)(H,119,153)(H,120,149)(H,121,156)(H,122,148)(H,123,159)(H,124,160)(H,125,143)(H,126,154)(H,127,157)(H,128,146)(H,129,150)(H,130,155)(H,131,158)(H,132,152)(H,133,161)(H,138,139)(H,140,141)(H,162,163)/t56-,57-,58+,65+,67-,68+,69-,70+,71-,72+,73-,74-,75-,76-,77+,78-,79+,80+,81-,82-,85+,86-,87-/m0/s1
• InChIKey: NMCDWZXUPSARHU-RSDFDIFUSA-N
• XLogP: -4.18
• TPSA: 871.33 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 35
• Rotatable Bonds: 45
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2447.94
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 77282103) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NMCDWZXUPSARHU-RSDFDIFUSA-N. The full InChI is InChI=1S/C108H159N25O30S5/c1-13-56(9)86(106(160)124-76(108(162)163)40-61-43-112-66-25-19-18-24-64(61)66)133-107(161)87(57(10)14-2)132-98(152)75(42-84(140)141)122-94(148)71(37-54(5)6)118-97(151)74(41-62-44-111-52-113-62)121-102(156)80-49-166-165-48-65(110)89(143)125-77(45-134)101(155)130-81-50-167-168-51-82(104(158)131-85(55(7)8)105(159)123-73(39-60-27-29-63(137)30-28-60)95(149)120-72(96(150)129-80)38-59-22-16-15-17-23-59)128-92(146)68(31-32-83(138)139)116-91(145)67(26-20-21-34-109)115-88(142)58(11)114-90(144)69(33-35-164-12)117-93(147)70(36-53(3)4)119-99(153)78(46-135)126-100(154)79(47-136)127-103(81)157/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-87,112,134-137H,13-14,20-21,26,31-42,45-51,109-110H2,1-12H3,(H,111,113)(H,114,144)(H,115,142)(H,116,145)(H,117,147)(H,118,151)(H,119,153)(H,120,149)(H,121,156)(H,122,148)(H,123,159)(H,124,160)(H,125,143)(H,126,154)(H,127,157)(H,128,146)(H,129,150)(H,130,155)(H,131,158)(H,132,152)(H,133,161)(H,138,139)(H,140,141)(H,162,163)/t56-,57-,58+,65+,67-,68+,69-,70+,71-,72+,73-,74-,75-,76-,77+,78-,79+,80+,81-,82-,85+,86-,87-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2447.94 g/mol, XLogP of -4.18, 45 rotatable bonds, 31 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 77282103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).