(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

C28H36N6O5 — CID 11006017

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C28H36N6O5/c1-17(35)32-25(15-19-16-31-22-7-3-2-6-21(19)22)28(39)33-23(8-4-5-13-29)27(38)34-24(26(30)37)14-18-9-11-20(36)12-10-18/h2-3,6-7,9-12,16,23-25,31,36H,4-5,8,13-15,29H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t23-,24-,25-/m0/s1
InChIKeyNIAKXWGYSYBRJH-SDHOMARFSA-N
MW536.63 g/mol
LogP0.75
Rot. Bonds14

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide (PubChem CID 11006017) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
PubChem CID11006017
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C28H36N6O5/c1-17(35)32-25(15-19-16-31-22-7-3-2-6-21(19)22)28(39)33-23(8-4-5-13-29)27(38)34-24(26(30)37)14-18-9-11-20(36)12-10-18/h2-3,6-7,9-12,16,23-25,31,36H,4-5,8,13-15,29H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t23-,24-,25-/m0/s1
InChIKeyNIAKXWGYSYBRJH-SDHOMARFSA-N
XLogP0.75
TPSA192.43 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide (CID 11006017) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide?
The InChIKey is NIAKXWGYSYBRJH-SDHOMARFSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-17(35)32-25(15-19-16-31-22-7-3-2-6-21(19)22)28(39)33-23(8-4-5-13-29)27(38)34-24(26(30)37)14-18-9-11-20(36)12-10-18/h2-3,6-7,9-12,16,23-25,31,36H,4-5,8,13-15,29H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 536.63 g/mol, XLogP of 0.75, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 11006017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).