1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H52N6O2 — CID 142843651

IUPAC1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)CN2C=C(CC(C)C)N(C)N2)c1
InChIInChI=1S/C34H52N6O2/c1-7-17-39(18-8-2)34(42)29-16-12-15-28(22-29)33(41)36-32(21-27-13-10-9-11-14-27)31(35)20-26(5)23-40-24-30(19-25(3)4)38(6)37-40/h9-16,22,24-26,31-32,37H,7-8,17-21,23,35H2,1-6H3,(H,36,41)/t26-,31+,32+/m1/s1
InChIKeyKMUDBDOYBSYNPC-GWTOPCPNSA-N
MW576.83 g/mol
LogP5.20
Rot. Bonds16

About 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142843651) has the molecular formula C34H52N6O2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID142843651
Molecular FormulaC34H52N6O2
Molecular Weight576.83 g/mol
Exact Mass576.42
IUPAC Name1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)CN2C=C(CC(C)C)N(C)N2)c1
InChIInChI=1S/C34H52N6O2/c1-7-17-39(18-8-2)34(42)29-16-12-15-28(22-29)33(41)36-32(21-27-13-10-9-11-14-27)31(35)20-26(5)23-40-24-30(19-25(3)4)38(6)37-40/h9-16,22,24-26,31-32,37H,7-8,17-21,23,35H2,1-6H3,(H,36,41)/t26-,31+,32+/m1/s1
InChIKeyKMUDBDOYBSYNPC-GWTOPCPNSA-N
XLogP5.20
TPSA93.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21062157
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737936
1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738071
1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10303420
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142843651) is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)CN2C=C(CC(C)C)N(C)N2)c1.
What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is KMUDBDOYBSYNPC-GWTOPCPNSA-N. The full InChI is InChI=1S/C34H52N6O2/c1-7-17-39(18-8-2)34(42)29-16-12-15-28(22-29)33(41)36-32(21-27-13-10-9-11-14-27)31(35)20-26(5)23-40-24-30(19-25(3)4)38(6)37-40/h9-16,22,24-26,31-32,37H,7-8,17-21,23,35H2,1-6H3,(H,36,41)/t26-,31+,32+/m1/s1.
What are the key properties of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 576.83 g/mol, XLogP of 5.20, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142843651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).