5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide

C32H37N3O4 — CID 44570302

IUPAC5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc2c(c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)c1)CCCO2)c1ccccc1
InChIInChI=1S/C32H37N3O4/c1-21(23-11-6-3-7-12-23)34-31(37)24-18-27(26-13-8-16-39-30(26)19-24)32(38)35-28(17-22-9-4-2-5-10-22)29(36)20-33-25-14-15-25/h2-7,9-12,18-19,21,25,28-29,33,36H,8,13-17,20H2,1H3,(H,34,37)(H,35,38)/t21-,28+,29-/m1/s1
InChIKeyHQIFKDQCICONGY-SPTGULJVSA-N
MW527.67 g/mol
LogP3.96
Rot. Bonds11

About 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide

5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide (PubChem CID 44570302) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide
PubChem CID44570302
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc2c(c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)c1)CCCO2)c1ccccc1
InChIInChI=1S/C32H37N3O4/c1-21(23-11-6-3-7-12-23)34-31(37)24-18-27(26-13-8-16-39-30(26)19-24)32(38)35-28(17-22-9-4-2-5-10-22)29(36)20-33-25-14-15-25/h2-7,9-12,18-19,21,25,28-29,33,36H,8,13-17,20H2,1H3,(H,34,37)(H,35,38)/t21-,28+,29-/m1/s1
InChIKeyHQIFKDQCICONGY-SPTGULJVSA-N
XLogP3.96
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
The IUPAC name of 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide (CID 44570302) is 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide is C[C@@H](NC(=O)c1cc2c(c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)c1)CCCO2)c1ccccc1.
What is the InChIKey of 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
The InChIKey is HQIFKDQCICONGY-SPTGULJVSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-21(23-11-6-3-7-12-23)34-31(37)24-18-27(26-13-8-16-39-30(26)19-24)32(38)35-28(17-22-9-4-2-5-10-22)29(36)20-33-25-14-15-25/h2-7,9-12,18-19,21,25,28-29,33,36H,8,13-17,20H2,1H3,(H,34,37)(H,35,38)/t21-,28+,29-/m1/s1.
What are the key properties of 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide has a molecular weight of 527.67 g/mol, XLogP of 3.96, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide is sourced from PubChem (CID 44570302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).