(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide

C37H48N6O4 — CID 16736372

IUPAC(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCN
InChIInChI=1S/C37H48N6O4/c1-25(2)20-33(42-35(44)31(39)21-26-14-16-29(17-15-26)47-24-27-10-4-3-5-11-27)37(46)43-34(36(45)40-19-9-8-18-38)22-28-23-41-32-13-7-6-12-30(28)32/h3-7,10-17,23,25,31,33-34,41H,8-9,18-22,24,38-39H2,1-2H3,(H,40,45)(H,42,44)(H,43,46)/t31-,33-,34-/m0/s1
InChIKeyKQXJGASUCUHFSP-XLDNGHKCSA-N
MW640.83 g/mol
LogP3.73
Rot. Bonds18

About (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 16736372) has the molecular formula C37H48N6O4 and a molecular weight of 640.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide
PubChem CID16736372
Molecular FormulaC37H48N6O4
Molecular Weight640.83 g/mol
Exact Mass640.37
IUPAC Name(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCN
InChIInChI=1S/C37H48N6O4/c1-25(2)20-33(42-35(44)31(39)21-26-14-16-29(17-15-26)47-24-27-10-4-3-5-11-27)37(46)43-34(36(45)40-19-9-8-18-38)22-28-23-41-32-13-7-6-12-30(28)32/h3-7,10-17,23,25,31,33-34,41H,8-9,18-22,24,38-39H2,1-2H3,(H,40,45)(H,42,44)(H,43,46)/t31-,33-,34-/m0/s1
InChIKeyKQXJGASUCUHFSP-XLDNGHKCSA-N
XLogP3.73
TPSA164.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide (CID 16736372) is (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCN.
What is the InChIKey of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide?
The InChIKey is KQXJGASUCUHFSP-XLDNGHKCSA-N. The full InChI is InChI=1S/C37H48N6O4/c1-25(2)20-33(42-35(44)31(39)21-26-14-16-29(17-15-26)47-24-27-10-4-3-5-11-27)37(46)43-34(36(45)40-19-9-8-18-38)22-28-23-41-32-13-7-6-12-30(28)32/h3-7,10-17,23,25,31,33-34,41H,8-9,18-22,24,38-39H2,1-2H3,(H,40,45)(H,42,44)(H,43,46)/t31-,33-,34-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 640.83 g/mol, XLogP of 3.73, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 16736372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).