(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C107H156N30O27S2 — CID 129107150

About (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 129107150) has the molecular formula C107H156N30O27S2 and a molecular weight of 2358.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 129107150
• Molecular Formula: C107H156N30O27S2
• Molecular Weight: 2358.74 g/mol
• Exact Mass: 2357.12
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O
• InChI: InChI=1S/C107H156N30O27S2/c1-4-59(2)88-103(160)129-67(28-16-33-81(109)139)93(150)125-70(39-42-83(111)141)95(152)134-77(57-165-166-58-80(138)102(159)133-75(99(156)135-88)52-61-23-10-6-11-24-61)105(162)137-50-20-32-79(137)101(158)128-71(91(148)122-56-85(113)143)44-48-119-90(147)65(108)27-14-15-45-118-86(144)43-40-66(89(114)146)124-92(149)68(29-17-46-120-106(115)116)127-100(157)78-31-19-49-136(78)104(161)72(30-18-47-121-107(117)163)130-98(155)76(55-84(112)142)132-94(151)69(38-41-82(110)140)126-97(154)74(51-60-21-8-5-9-22-60)131-96(153)73(53-63-34-36-64(164-3)37-35-63)123-87(145)54-62-25-12-7-13-26-62/h5-13,21-26,34-37,59,65-80,88,138H,4,14-20,27-33,38-58,108H2,1-3H3,(H2,109,139)(H2,110,140)(H2,111,141)(H2,112,142)(H2,113,143)(H2,114,146)(H,118,144)(H,119,147)(H,122,148)(H,123,145)(H,124,149)(H,125,150)(H,126,154)(H,127,157)(H,128,158)(H,129,160)(H,130,155)(H,131,153)(H,132,151)(H,133,159)(H,134,152)(H,135,156)(H4,115,116,120)(H3,117,121,163)/t59-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75?,76-,77-,78-,79-,80-,88-/m0/s1
• InChIKey: CDXHDDZUPPVTES-GPWWWJNTSA-N
• XLogP: -8.19
• TPSA: 937.26 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 64
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2358.74
LogP ≤ 5	-8.19
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 129107150) is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is CDXHDDZUPPVTES-GPWWWJNTSA-N. The full InChI is InChI=1S/C107H156N30O27S2/c1-4-59(2)88-103(160)129-67(28-16-33-81(109)139)93(150)125-70(39-42-83(111)141)95(152)134-77(57-165-166-58-80(138)102(159)133-75(99(156)135-88)52-61-23-10-6-11-24-61)105(162)137-50-20-32-79(137)101(158)128-71(91(148)122-56-85(113)143)44-48-119-90(147)65(108)27-14-15-45-118-86(144)43-40-66(89(114)146)124-92(149)68(29-17-46-120-106(115)116)127-100(157)78-31-19-49-136(78)104(161)72(30-18-47-121-107(117)163)130-98(155)76(55-84(112)142)132-94(151)69(38-41-82(110)140)126-97(154)74(51-60-21-8-5-9-22-60)131-96(153)73(53-63-34-36-64(164-3)37-35-63)123-87(145)54-62-25-12-7-13-26-62/h5-13,21-26,34-37,59,65-80,88,138H,4,14-20,27-33,38-58,108H2,1-3H3,(H2,109,139)(H2,110,140)(H2,111,141)(H2,112,142)(H2,113,143)(H2,114,146)(H,118,144)(H,119,147)(H,122,148)(H,123,145)(H,124,149)(H,125,150)(H,126,154)(H,127,157)(H,128,158)(H,129,160)(H,130,155)(H,131,153)(H,132,151)(H,133,159)(H,134,152)(H,135,156)(H4,115,116,120)(H3,117,121,163)/t59-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75?,76-,77-,78-,79-,80-,88-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 2358.74 g/mol, XLogP of -8.19, 64 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 129107150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).