(2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide

C74H87Cl4N15O11 — CID 177277953

IUPAC(2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide
SMILESNC(=O)[C@H](CCCCNC(=O)CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CCl)NC(=O)CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CCl
InChIInChI=1S/C74H87Cl4N15O11/c75-37-66(96)88-60(33-45-41-85-56-35-47(77)22-24-51(45)56)73(103)92-29-9-6-18-62(92)71(101)90-58(31-43-39-83-53-15-3-1-13-49(43)53)69(99)81-27-11-20-64(94)80-26-8-5-17-55(68(79)98)87-65(95)21-12-28-82-70(100)59(32-44-40-84-54-16-4-2-14-50(44)54)91-72(102)63-19-7-10-30-93(63)74(104)61(89-67(97)38-76)34-46-42-86-57-36-48(78)23-25-52(46)57/h1-4,13-16,22-25,35-36,39-42,55,58-63,83-86H,5-12,17-21,26-34,37-38H2,(H2,79,98)(H,80,94)(H,81,99)(H,82,100)(H,87,95)(H,88,96)(H,89,97)(H,90,101)(H,91,102)/t55-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyIVXVFCINDJJWGM-BHIYAWBISA-N
MW1504.42 g/mol
LogP6.42
Rot. Bonds35

About (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide (PubChem CID 177277953) has the molecular formula C74H87Cl4N15O11 and a molecular weight of 1504.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide
PubChem CID177277953
Molecular FormulaC74H87Cl4N15O11
Molecular Weight1504.42 g/mol
Exact Mass1501.55
IUPAC Name(2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide
SMILESNC(=O)[C@H](CCCCNC(=O)CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CCl)NC(=O)CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CCl
InChIInChI=1S/C74H87Cl4N15O11/c75-37-66(96)88-60(33-45-41-85-56-35-47(77)22-24-51(45)56)73(103)92-29-9-6-18-62(92)71(101)90-58(31-43-39-83-53-15-3-1-13-49(43)53)69(99)81-27-11-20-64(94)80-26-8-5-17-55(68(79)98)87-65(95)21-12-28-82-70(100)59(32-44-40-84-54-16-4-2-14-50(44)54)91-72(102)63-19-7-10-30-93(63)74(104)61(89-67(97)38-76)34-46-42-86-57-36-48(78)23-25-52(46)57/h1-4,13-16,22-25,35-36,39-42,55,58-63,83-86H,5-12,17-21,26-34,37-38H2,(H2,79,98)(H,80,94)(H,81,99)(H,82,100)(H,87,95)(H,88,96)(H,89,97)(H,90,101)(H,91,102)/t55-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyIVXVFCINDJJWGM-BHIYAWBISA-N
XLogP6.42
TPSA379.67 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.42
LogP ≤ 56.42
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide 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

(2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide
CID 166680679
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11542626
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide
CID 177277939
(2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide
CID 166680593
methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
CID 166684132
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 25090994
(2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide
CID 166680612
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 146018349
tert-butyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxohexyl]carbamate
CID 131736678
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 90469968
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 175743855
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 175994243

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide (CID 177277953) is (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide is NC(=O)[C@H](CCCCNC(=O)CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CCl)NC(=O)CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CCl.
What is the InChIKey of (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide?
The InChIKey is IVXVFCINDJJWGM-BHIYAWBISA-N. The full InChI is InChI=1S/C74H87Cl4N15O11/c75-37-66(96)88-60(33-45-41-85-56-35-47(77)22-24-51(45)56)73(103)92-29-9-6-18-62(92)71(101)90-58(31-43-39-83-53-15-3-1-13-49(43)53)69(99)81-27-11-20-64(94)80-26-8-5-17-55(68(79)98)87-65(95)21-12-28-82-70(100)59(32-44-40-84-54-16-4-2-14-50(44)54)91-72(102)63-19-7-10-30-93(63)74(104)61(89-67(97)38-76)34-46-42-86-57-36-48(78)23-25-52(46)57/h1-4,13-16,22-25,35-36,39-42,55,58-63,83-86H,5-12,17-21,26-34,37-38H2,(H2,79,98)(H,80,94)(H,81,99)(H,82,100)(H,87,95)(H,88,96)(H,89,97)(H,90,101)(H,91,102)/t55-,58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide?
(2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide has a molecular weight of 1504.42 g/mol, XLogP of 6.42, 35 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[4-[[(5S)-6-amino-5-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-6-oxohexyl]amino]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 177277953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).