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

C37H56N6O3 — CID 134134193

IUPAC(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@@H](CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C37H56N6O3/c38-14-5-3-11-31(42-36(46)33(40)13-4-6-15-39)24-43(35(45)22-37-19-26-16-27(20-37)18-28(17-26)21-37)25-34(44)41-23-30-10-7-9-29-8-1-2-12-32(29)30/h1-2,7-10,12,26-28,31,33H,3-6,11,13-25,38-40H2,(H,41,44)(H,42,46)/t26?,27?,28?,31-,33-,37?/m0/s1
InChIKeyXYOUULPRGVRZEF-XOLCDRRYSA-N
MW632.89 g/mol
LogP3.96
Rot. Bonds18

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

(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide (PubChem CID 134134193) has the molecular formula C37H56N6O3 and a molecular weight of 632.89 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide
PubChem CID134134193
Molecular FormulaC37H56N6O3
Molecular Weight632.89 g/mol
Exact Mass632.44
IUPAC Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@@H](CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C37H56N6O3/c38-14-5-3-11-31(42-36(46)33(40)13-4-6-15-39)24-43(35(45)22-37-19-26-16-27(20-37)18-28(17-26)21-37)25-34(44)41-23-30-10-7-9-29-8-1-2-12-32(29)30/h1-2,7-10,12,26-28,31,33H,3-6,11,13-25,38-40H2,(H,41,44)(H,42,46)/t26?,27?,28?,31-,33-,37?/m0/s1
InChIKeyXYOUULPRGVRZEF-XOLCDRRYSA-N
XLogP3.96
TPSA156.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.89
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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]-6-aminohexan-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]-6-aminohexan-2-yl]-2,6-diaminohexanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide (CID 134134193) is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-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]-6-aminohexan-2-yl]-2,6-diaminohexanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide is NCCCC[C@@H](CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide?
The InChIKey is XYOUULPRGVRZEF-XOLCDRRYSA-N. The full InChI is InChI=1S/C37H56N6O3/c38-14-5-3-11-31(42-36(46)33(40)13-4-6-15-39)24-43(35(45)22-37-19-26-16-27(20-37)18-28(17-26)21-37)25-34(44)41-23-30-10-7-9-29-8-1-2-12-32(29)30/h1-2,7-10,12,26-28,31,33H,3-6,11,13-25,38-40H2,(H,41,44)(H,42,46)/t26?,27?,28?,31-,33-,37?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide?
(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-6-aminohexan-2-yl]-2,6-diaminohexanamide has a molecular weight of 632.89 g/mol, XLogP of 3.96, 18 rotatable bonds, 5 hydrogen bond donors, and 6 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]-6-aminohexan-2-yl]-2,6-diaminohexanamide is sourced from PubChem (CID 134134193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).