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

C40H61N5O3 — CID 134143244

IUPAC(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C40H61N5O3/c41-9-5-4-8-35(42)38(48)44-34(16-27-6-2-1-3-7-27)24-45(37(47)23-39-17-28-10-29(18-39)12-30(11-28)19-39)25-36(46)43-26-40-20-31-13-32(21-40)15-33(14-31)22-40/h1-3,6-7,28-35H,4-5,8-26,41-42H2,(H,43,46)(H,44,48)/t28?,29?,30?,31?,32?,33?,34-,35-,39?,40?/m0/s1
InChIKeyOLOXSKDQCDVRIC-WQXNBULDSA-N
MW659.96 g/mol
LogP4.94
Rot. Bonds16

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

(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide (PubChem CID 134143244) has the molecular formula C40H61N5O3 and a molecular weight of 659.96 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
PubChem CID134143244
Molecular FormulaC40H61N5O3
Molecular Weight659.96 g/mol
Exact Mass659.48
IUPAC Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C40H61N5O3/c41-9-5-4-8-35(42)38(48)44-34(16-27-6-2-1-3-7-27)24-45(37(47)23-39-17-28-10-29(18-39)12-30(11-28)19-39)25-36(46)43-26-40-20-31-13-32(21-40)15-33(14-31)22-40/h1-3,6-7,28-35H,4-5,8-26,41-42H2,(H,43,46)(H,44,48)/t28?,29?,30?,31?,32?,33?,34-,35-,39?,40?/m0/s1
InChIKeyOLOXSKDQCDVRIC-WQXNBULDSA-N
XLogP4.94
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.96
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide (CID 134143244) is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide is NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The InChIKey is OLOXSKDQCDVRIC-WQXNBULDSA-N. The full InChI is InChI=1S/C40H61N5O3/c41-9-5-4-8-35(42)38(48)44-34(16-27-6-2-1-3-7-27)24-45(37(47)23-39-17-28-10-29(18-39)12-30(11-28)19-39)25-36(46)43-26-40-20-31-13-32(21-40)15-33(14-31)22-40/h1-3,6-7,28-35H,4-5,8-26,41-42H2,(H,43,46)(H,44,48)/t28?,29?,30?,31?,32?,33?,34-,35-,39?,40?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide has a molecular weight of 659.96 g/mol, XLogP of 4.94, 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-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide is sourced from PubChem (CID 134143244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).