(2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 177490423) has the molecular formula C70H112N24O19S2 and a molecular weight of 1657.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID	177490423
Molecular Formula	C70H112N24O19S2
Molecular Weight	1657.95 g/mol
Exact Mass	1656.80
IUPAC Name	(2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES	[H]/N=C(\N)NCCCC1NC(=O)[C@H](CO)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChI	InChI=1S/C70H112N24O19S2/c1-6-36(3)53-65(110)90-48(33-97)61(106)85-43(22-15-25-79-69(74)75)59(104)94-54(37(4)7-2)66(111)92-50(64(109)88-46(28-40-19-12-9-13-20-40)60(105)86-44(67(112)113)23-16-26-80-70(76)77)35-115-114-34-49(91-62(107)47(32-96)89-56(101)41(71)31-95)63(108)83-38(5)55(100)87-45(27-39-17-10-8-11-18-39)57(102)82-29-51(98)81-30-52(99)84-42(58(103)93-53)21-14-24-78-68(72)73/h8-13,17-20,36-38,41-50,53-54,95-97H,6-7,14-16,21-35,71H2,1-5H3,(H,81,98)(H,82,102)(H,83,108)(H,84,99)(H,85,106)(H,86,105)(H,87,100)(H,88,109)(H,89,101)(H,90,110)(H,91,107)(H,92,111)(H,93,103)(H,94,104)(H,112,113)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t36-,37-,38+,41-,42-,43?,44-,45-,46-,47-,48-,49-,50?,53?,54-/m0/s1
InChIKey	OQNOXSUOBCUSLG-YFDGDOBGSA-N
XLogP	-8.79
TPSA	717.11 Å²
H-Bond Donors	28
H-Bond Acceptors	24
Rotatable Bonds	32
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.95
LogP ≤ 5	-8.79
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	24

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'}

Analyze (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid (CID 177490423) is (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCCC1NC(=O)[C@H](CO)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid?

The InChIKey is OQNOXSUOBCUSLG-YFDGDOBGSA-N. The full InChI is InChI=1S/C70H112N24O19S2/c1-6-36(3)53-65(110)90-48(33-97)61(106)85-43(22-15-25-79-69(74)75)59(104)94-54(37(4)7-2)66(111)92-50(64(109)88-46(28-40-19-12-9-13-20-40)60(105)86-44(67(112)113)23-16-26-80-70(76)77)35-115-114-34-49(91-62(107)47(32-96)89-56(101)41(71)31-95)63(108)83-38(5)55(100)87-45(27-39-17-10-8-11-18-39)57(102)82-29-51(98)81-30-52(99)84-42(58(103)93-53)21-14-24-78-68(72)73/h8-13,17-20,36-38,41-50,53-54,95-97H,6-7,14-16,21-35,71H2,1-5H3,(H,81,98)(H,82,102)(H,83,108)(H,84,99)(H,85,106)(H,86,105)(H,87,100)(H,88,109)(H,89,101)(H,90,110)(H,91,107)(H,92,111)(H,93,103)(H,94,104)(H,112,113)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t36-,37-,38+,41-,42-,43?,44-,45-,46-,47-,48-,49-,50?,53?,54-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(7S,13S,19S,28S,31R,34R)-34-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-28-benzyl-7,16-bis[(2S)-butan-2-yl]-10,19-bis(3-carbamimidamidopropyl)-13-(hydroxymethyl)-31-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 177490423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).