(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide

C40H55ClN8O6 — CID 166684223

IUPAC(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide
SMILESCCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1CCCCC1)C(=O)[C@H](CCc1ccccc1)NC(=O)CCl
InChIInChI=1S/C40H55ClN8O6/c1-2-3-21-49(39(54)33(45-35(50)25-41)19-18-28-13-6-4-7-14-28)27-36(51)46-34(24-29-26-44-31-16-9-8-15-30(29)31)37(52)47-32(17-12-20-43-40(42)55)38(53)48-22-10-5-11-23-48/h4,6-9,13-16,26,32-34,44H,2-3,5,10-12,17-25,27H2,1H3,(H,45,50)(H,46,51)(H,47,52)(H3,42,43,55)/t32-,33-,34-/m0/s1
InChIKeyKSRMEOWHXDAYEC-AFEGWXKPSA-N
MW779.38 g/mol
LogP3.13
Rot. Bonds21

About (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide

(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide (PubChem CID 166684223) has the molecular formula C40H55ClN8O6 and a molecular weight of 779.38 g/mol. Its IUPAC name is (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide
PubChem CID166684223
Molecular FormulaC40H55ClN8O6
Molecular Weight779.38 g/mol
Exact Mass778.39
IUPAC Name(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide
SMILESCCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1CCCCC1)C(=O)[C@H](CCc1ccccc1)NC(=O)CCl
InChIInChI=1S/C40H55ClN8O6/c1-2-3-21-49(39(54)33(45-35(50)25-41)19-18-28-13-6-4-7-14-28)27-36(51)46-34(24-29-26-44-31-16-9-8-15-30(29)31)37(52)47-32(17-12-20-43-40(42)55)38(53)48-22-10-5-11-23-48/h4,6-9,13-16,26,32-34,44H,2-3,5,10-12,17-25,27H2,1H3,(H,45,50)(H,46,51)(H,47,52)(H3,42,43,55)/t32-,33-,34-/m0/s1
InChIKeyKSRMEOWHXDAYEC-AFEGWXKPSA-N
XLogP3.13
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.38
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide with MolForge

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Related Compounds

methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
CID 166684178
(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)-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
(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
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 52941446
(2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 11205294
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 166684167
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide?
The IUPAC name of (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide (CID 166684223) is (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide is CCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1CCCCC1)C(=O)[C@H](CCc1ccccc1)NC(=O)CCl.
What is the InChIKey of (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide?
The InChIKey is KSRMEOWHXDAYEC-AFEGWXKPSA-N. The full InChI is InChI=1S/C40H55ClN8O6/c1-2-3-21-49(39(54)33(45-35(50)25-41)19-18-28-13-6-4-7-14-28)27-36(51)46-34(24-29-26-44-31-16-9-8-15-30(29)31)37(52)47-32(17-12-20-43-40(42)55)38(53)48-22-10-5-11-23-48/h4,6-9,13-16,26,32-34,44H,2-3,5,10-12,17-25,27H2,1H3,(H,45,50)(H,46,51)(H,47,52)(H3,42,43,55)/t32-,33-,34-/m0/s1.
What are the key properties of (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide?
(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide has a molecular weight of 779.38 g/mol, XLogP of 3.13, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide is sourced from PubChem (CID 166684223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).