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

C40H46N6O4 — CID 16736780

IUPAC(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C40H46N6O4/c41-22-10-9-17-36(45-38(47)34(42)23-28-18-20-32(21-19-28)50-27-30-13-5-2-6-14-30)40(49)46-37(39(48)44-25-29-11-3-1-4-12-29)24-31-26-43-35-16-8-7-15-33(31)35/h1-8,11-16,18-21,26,34,36-37,43H,9-10,17,22-25,27,41-42H2,(H,44,48)(H,45,47)(H,46,49)/t34-,36-,37-/m0/s1
InChIKeyRQPBIDGXGZXSLU-RHNUXINZSA-N
MW674.85 g/mol
LogP4.27
Rot. Bonds18

About (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-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-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (PubChem CID 16736780) has the molecular formula C40H46N6O4 and a molecular weight of 674.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-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-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
PubChem CID16736780
Molecular FormulaC40H46N6O4
Molecular Weight674.85 g/mol
Exact Mass674.36
IUPAC Name(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C40H46N6O4/c41-22-10-9-17-36(45-38(47)34(42)23-28-18-20-32(21-19-28)50-27-30-13-5-2-6-14-30)40(49)46-37(39(48)44-25-29-11-3-1-4-12-29)24-31-26-43-35-16-8-7-15-33(31)35/h1-8,11-16,18-21,26,34,36-37,43H,9-10,17,22-25,27,41-42H2,(H,44,48)(H,45,47)(H,46,49)/t34-,36-,37-/m0/s1
InChIKeyRQPBIDGXGZXSLU-RHNUXINZSA-N
XLogP4.27
TPSA164.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-(benzylamino)-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-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (CID 16736780) is (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)NCc1ccccc1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?
The InChIKey is RQPBIDGXGZXSLU-RHNUXINZSA-N. The full InChI is InChI=1S/C40H46N6O4/c41-22-10-9-17-36(45-38(47)34(42)23-28-18-20-32(21-19-28)50-27-30-13-5-2-6-14-30)40(49)46-37(39(48)44-25-29-11-3-1-4-12-29)24-31-26-43-35-16-8-7-15-33(31)35/h1-8,11-16,18-21,26,34,36-37,43H,9-10,17,22-25,27,41-42H2,(H,44,48)(H,45,47)(H,46,49)/t34-,36-,37-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(benzylamino)-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-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 674.85 g/mol, XLogP of 4.27, 18 rotatable bonds, 6 hydrogen bond donors, and 6 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-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 16736780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).