(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide

C40H53N5O3 — CID 134156507

IUPAC(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C40H53N5O3/c41-16-7-6-15-36(42)39(48)44-34(20-28-9-2-1-3-10-28)26-45(38(47)24-40-21-29-17-30(22-40)19-31(18-29)23-40)27-37(46)43-25-33-13-8-12-32-11-4-5-14-35(32)33/h1-5,8-14,29-31,34,36H,6-7,15-27,41-42H2,(H,43,46)(H,44,48)/t29?,30?,31?,34-,36-,40?/m0/s1
InChIKeyQYYCWLATIVAEEE-AKHFZODUSA-N
MW651.90 g/mol
LogP5.07
Rot. Bonds16

About (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide

(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide (PubChem CID 134156507) has the molecular formula C40H53N5O3 and a molecular weight of 651.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
PubChem CID134156507
Molecular FormulaC40H53N5O3
Molecular Weight651.90 g/mol
Exact Mass651.41
IUPAC Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C40H53N5O3/c41-16-7-6-15-36(42)39(48)44-34(20-28-9-2-1-3-10-28)26-45(38(47)24-40-21-29-17-30(22-40)19-31(18-29)23-40)27-37(46)43-25-33-13-8-12-32-11-4-5-14-35(32)33/h1-5,8-14,29-31,34,36H,6-7,15-27,41-42H2,(H,43,46)(H,44,48)/t29?,30?,31?,34-,36-,40?/m0/s1
InChIKeyQYYCWLATIVAEEE-AKHFZODUSA-N
XLogP5.07
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide (CID 134156507) is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide is NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The InChIKey is QYYCWLATIVAEEE-AKHFZODUSA-N. The full InChI is InChI=1S/C40H53N5O3/c41-16-7-6-15-36(42)39(48)44-34(20-28-9-2-1-3-10-28)26-45(38(47)24-40-21-29-17-30(22-40)19-31(18-29)23-40)27-37(46)43-25-33-13-8-12-32-11-4-5-14-35(32)33/h1-5,8-14,29-31,34,36H,6-7,15-27,41-42H2,(H,43,46)(H,44,48)/t29?,30?,31?,34-,36-,40?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide has a molecular weight of 651.90 g/mol, XLogP of 5.07, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide is sourced from PubChem (CID 134156507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).