2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid

C95H152N34O29S2 — CID 118718481

About 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid

2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid (PubChem CID 118718481) has the molecular formula C95H152N34O29S2 and a molecular weight of 2298.60 g/mol. Its IUPAC name is 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid
• PubChem CID: 118718481
• Molecular Formula: C95H152N34O29S2
• Molecular Weight: 2298.60 g/mol
• Exact Mass: 2297.09
• IUPAC Name: 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
• InChI: InChI=1S/C95H152N34O29S2/c1-8-48(5)75-91(157)114-39-69(136)115-50(7)78(144)121-57(26-27-66(97)133)84(150)125-62(43-131)82(148)112-40-72(139)117-58(31-47(3)4)80(146)110-35-67(134)109-38-71(138)119-65(90(156)126-63(44-132)89(155)123-60(33-52-21-14-11-15-22-52)87(153)120-54(77(98)143)23-16-28-105-93(99)100)46-160-159-45-64(127-79(145)53(96)42-130)83(149)113-41-73(140)118-59(32-51-19-12-10-13-20-51)81(147)111-36-68(135)108-37-70(137)116-55(24-17-29-106-94(101)102)85(151)129-76(49(6)9-2)92(158)124-61(34-74(141)142)88(154)122-56(86(152)128-75)25-18-30-107-95(103)104/h10-15,19-22,47-50,53-65,75-76,130-132H,8-9,16-18,23-46,96H2,1-7H3,(H2,97,133)(H2,98,143)(H,108,135)(H,109,134)(H,110,146)(H,111,147)(H,112,148)(H,113,149)(H,114,157)(H,115,136)(H,116,137)(H,117,139)(H,118,140)(H,119,138)(H,120,153)(H,121,144)(H,122,154)(H,123,155)(H,124,158)(H,125,150)(H,126,156)(H,127,145)(H,128,152)(H,129,151)(H,141,142)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,75-,76-/m0/s1
• InChIKey: ZMLSBOLAHNBEGA-WDDPFWTNSA-N
• XLogP: -16.20
• TPSA: 1043.59 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.60
LogP ≤ 5	-16.20
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	34

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 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid?

The IUPAC name of 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid (CID 118718481) is 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid.

What is the SMILES notation for 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid?

The canonical SMILES for 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O.

What is the InChIKey of 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid?

The InChIKey is ZMLSBOLAHNBEGA-WDDPFWTNSA-N. The full InChI is InChI=1S/C95H152N34O29S2/c1-8-48(5)75-91(157)114-39-69(136)115-50(7)78(144)121-57(26-27-66(97)133)84(150)125-62(43-131)82(148)112-40-72(139)117-58(31-47(3)4)80(146)110-35-67(134)109-38-71(138)119-65(90(156)126-63(44-132)89(155)123-60(33-52-21-14-11-15-22-52)87(153)120-54(77(98)143)23-16-28-105-93(99)100)46-160-159-45-64(127-79(145)53(96)42-130)83(149)113-41-73(140)118-59(32-51-19-12-10-13-20-51)81(147)111-36-68(135)108-37-70(137)116-55(24-17-29-106-94(101)102)85(151)129-76(49(6)9-2)92(158)124-61(34-74(141)142)88(154)122-56(86(152)128-75)25-18-30-107-95(103)104/h10-15,19-22,47-50,53-65,75-76,130-132H,8-9,16-18,23-46,96H2,1-7H3,(H2,97,133)(H2,98,143)(H,108,135)(H,109,134)(H,110,146)(H,111,147)(H,112,148)(H,113,149)(H,114,157)(H,115,136)(H,116,137)(H,117,139)(H,118,140)(H,119,138)(H,120,153)(H,121,144)(H,122,154)(H,123,155)(H,124,158)(H,125,150)(H,126,156)(H,127,145)(H,128,152)(H,129,151)(H,141,142)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,75-,76-/m0/s1.

What are the key properties of 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid?

2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid has a molecular weight of 2298.60 g/mol, XLogP of -16.20, 39 rotatable bonds, 35 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid is sourced from PubChem (CID 118718481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).