1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C27H39N3O3 — CID 10161295

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)C)c1
InChIInChI=1S/C27H39N3O3/c1-5-15-30(16-6-2)27(33)23-14-10-13-22(18-23)26(32)29-24(25(31)19-28-20(3)4)17-21-11-8-7-9-12-21/h7-14,18,20,24-25,28,31H,5-6,15-17,19H2,1-4H3,(H,29,32)/t24-,25+/m0/s1
InChIKeyRRNFVBJDHMXWEQ-LOSJGSFVSA-N
MW453.63 g/mol
LogP3.65
Rot. Bonds13

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10161295) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10161295
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)C)c1
InChIInChI=1S/C27H39N3O3/c1-5-15-30(16-6-2)27(33)23-14-10-13-22(18-23)26(32)29-24(25(31)19-28-20(3)4)17-21-11-8-7-9-12-21/h7-14,18,20,24-25,28,31H,5-6,15-17,19H2,1-4H3,(H,29,32)/t24-,25+/m0/s1
InChIKeyRRNFVBJDHMXWEQ-LOSJGSFVSA-N
XLogP3.65
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10161295) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)C)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is RRNFVBJDHMXWEQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-5-15-30(16-6-2)27(33)23-14-10-13-22(18-23)26(32)29-24(25(31)19-28-20(3)4)17-21-11-8-7-9-12-21/h7-14,18,20,24-25,28,31H,5-6,15-17,19H2,1-4H3,(H,29,32)/t24-,25+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10161295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).