1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H53N5O4 — CID 11621627

IUPAC1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-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)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIInChI=1S/C39H53N5O4/c1-6-21-44(22-7-2)39(48)32-20-14-19-31(25-32)37(46)42-34(24-29-15-10-8-11-16-29)33(40)23-28(5)36(45)43-35(27(3)4)38(47)41-26-30-17-12-9-13-18-30/h8-20,25,27-28,33-35H,6-7,21-24,26,40H2,1-5H3,(H,41,47)(H,42,46)(H,43,45)/t28-,33+,34+,35+/m1/s1
InChIKeyCFGDZHHUKZKWPM-FXLHSRMHSA-N
MW655.88 g/mol
LogP5.10
Rot. Bonds18

About 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 11621627) has the molecular formula C39H53N5O4 and a molecular weight of 655.88 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID11621627
Molecular FormulaC39H53N5O4
Molecular Weight655.88 g/mol
Exact Mass655.41
IUPAC Name1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-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)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIInChI=1S/C39H53N5O4/c1-6-21-44(22-7-2)39(48)32-20-14-19-31(25-32)37(46)42-34(24-29-15-10-8-11-16-29)33(40)23-28(5)36(45)43-35(27(3)4)38(47)41-26-30-17-12-9-13-18-30/h8-20,25,27-28,33-35H,6-7,21-24,26,40H2,1-5H3,(H,41,47)(H,42,46)(H,43,45)/t28-,33+,34+,35+/m1/s1
InChIKeyCFGDZHHUKZKWPM-FXLHSRMHSA-N
XLogP5.10
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 11621627) is 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-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-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-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)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1.
What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is CFGDZHHUKZKWPM-FXLHSRMHSA-N. The full InChI is InChI=1S/C39H53N5O4/c1-6-21-44(22-7-2)39(48)32-20-14-19-31(25-32)37(46)42-34(24-29-15-10-8-11-16-29)33(40)23-28(5)36(45)43-35(27(3)4)38(47)41-26-30-17-12-9-13-18-30/h8-20,25,27-28,33-35H,6-7,21-24,26,40H2,1-5H3,(H,41,47)(H,42,46)(H,43,45)/t28-,33+,34+,35+/m1/s1.
What are the key properties of 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 655.88 g/mol, XLogP of 5.10, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S,5R)-3-amino-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11621627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).