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

C39H44N6O5 — CID 16735234

IUPAC(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C39H44N6O5/c40-21-7-6-12-35(44-37(47)33(41)22-26-13-19-31(20-14-26)50-25-27-8-2-1-3-9-27)38(48)45-36(39(49)43-29-15-17-30(46)18-16-29)23-28-24-42-34-11-5-4-10-32(28)34/h1-5,8-11,13-20,24,33,35-36,42,46H,6-7,12,21-23,25,40-41H2,(H,43,49)(H,44,47)(H,45,48)/t33-,35-,36-/m0/s1
InChIKeyAPAXYZSAKSDVKN-QBDOPFNQSA-N
MW676.82 g/mol
LogP4.30
Rot. Bonds17

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

(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (PubChem CID 16735234) has the molecular formula C39H44N6O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
PubChem CID16735234
Molecular FormulaC39H44N6O5
Molecular Weight676.82 g/mol
Exact Mass676.34
IUPAC Name(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C39H44N6O5/c40-21-7-6-12-35(44-37(47)33(41)22-26-13-19-31(20-14-26)50-25-27-8-2-1-3-9-27)38(48)45-36(39(49)43-29-15-17-30(46)18-16-29)23-28-24-42-34-11-5-4-10-32(28)34/h1-5,8-11,13-20,24,33,35-36,42,46H,6-7,12,21-23,25,40-41H2,(H,43,49)(H,44,47)(H,45,48)/t33-,35-,36-/m0/s1
InChIKeyAPAXYZSAKSDVKN-QBDOPFNQSA-N
XLogP4.30
TPSA184.59 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 54.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (CID 16735234) is (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?
The InChIKey is APAXYZSAKSDVKN-QBDOPFNQSA-N. The full InChI is InChI=1S/C39H44N6O5/c40-21-7-6-12-35(44-37(47)33(41)22-26-13-19-31(20-14-26)50-25-27-8-2-1-3-9-27)38(48)45-36(39(49)43-29-15-17-30(46)18-16-29)23-28-24-42-34-11-5-4-10-32(28)34/h1-5,8-11,13-20,24,33,35-36,42,46H,6-7,12,21-23,25,40-41H2,(H,43,49)(H,44,47)(H,45,48)/t33-,35-,36-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?
(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 676.82 g/mol, XLogP of 4.30, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 16735234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).