(2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 147623099) has the molecular formula C99H127N19O21S and a molecular weight of 1951.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID	147623099
Molecular Formula	C99H127N19O21S
Molecular Weight	1951.28 g/mol
Exact Mass	1949.92
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)CC(=O)C(CS)NC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CO)C(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CO)CCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChI	InChI=1S/C99H127N19O21S/c1-55(121)68-48-84(126)79(54-140)110-86(128)47-61(96(137)118-38-20-34-80(118)95(136)112-73(33-19-37-105-99(102)103)93(134)116-78(52-119)97(138)139)46-83(125)76(43-64-51-108-71-31-17-14-28-67(64)71)115-92(133)72(111-94(135)77(109-87(129)53-120)40-58-23-8-4-9-24-58)32-10-5-11-35-81(123)75(42-63-50-107-70-30-16-13-27-66(63)70)114-89(130)59(25-18-36-104-98(100)101)44-82(124)74(39-57-21-6-3-7-22-57)113-90(131)60(45-85(127)88(56(2)122)117-91(68)132)41-62-49-106-69-29-15-12-26-65(62)69/h3-4,6-9,12-17,21-24,26-31,49-51,55-56,59-61,68,72-80,88,106-108,119-122,140H,5,10-11,18-20,25,32-48,52-54H2,1-2H3,(H,109,129)(H,110,128)(H,111,135)(H,112,136)(H,113,131)(H,114,130)(H,115,133)(H,116,134)(H,117,132)(H,138,139)(H4,100,101,104)(H4,102,103,105)/t55-,56-,59-,60-,61+,68+,72+,73+,74+,75+,76+,77+,78+,79?,80+,88+/m1/s1
InChIKey	GEGICJJBKMCKBL-IDDUKGNJSA-N
XLogP	1.51
TPSA	656.95 Å²
H-Bond Donors	24
H-Bond Acceptors	23
Rotatable Bonds	32
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.28
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid (CID 147623099) is (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid is [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)CC(=O)C(CS)NC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CO)C(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CO)CCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is GEGICJJBKMCKBL-IDDUKGNJSA-N. The full InChI is InChI=1S/C99H127N19O21S/c1-55(121)68-48-84(126)79(54-140)110-86(128)47-61(96(137)118-38-20-34-80(118)95(136)112-73(33-19-37-105-99(102)103)93(134)116-78(52-119)97(138)139)46-83(125)76(43-64-51-108-71-31-17-14-28-67(64)71)115-92(133)72(111-94(135)77(109-87(129)53-120)40-58-23-8-4-9-24-58)32-10-5-11-35-81(123)75(42-63-50-107-70-30-16-13-27-66(63)70)114-89(130)59(25-18-36-104-98(100)101)44-82(124)74(39-57-21-6-3-7-22-57)113-90(131)60(45-85(127)88(56(2)122)117-91(68)132)41-62-49-106-69-29-15-12-26-65(62)69/h3-4,6-9,12-17,21-24,26-31,49-51,55-56,59-61,68,72-80,88,106-108,119-122,140H,5,10-11,18-20,25,32-48,52-54H2,1-2H3,(H,109,129)(H,110,128)(H,111,135)(H,112,136)(H,113,131)(H,114,130)(H,115,133)(H,116,134)(H,117,132)(H,138,139)(H4,100,101,104)(H4,102,103,105)/t55-,56-,59-,60-,61+,68+,72+,73+,74+,75+,76+,77+,78+,79?,80+,88+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 147623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).