(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide

C38H57N5O5 — CID 15714121

IUPAC(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide
SMILESCCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIInChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1
InChIKeyYHLOJFFKNNXDIO-DIIQFSBDSA-N
MW663.90 g/mol
LogP3.67
Rot. Bonds17

About (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide

(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide (PubChem CID 15714121) has the molecular formula C38H57N5O5 and a molecular weight of 663.90 g/mol. Its IUPAC name is (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide
PubChem CID15714121
Molecular FormulaC38H57N5O5
Molecular Weight663.90 g/mol
Exact Mass663.44
IUPAC Name(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide
SMILESCCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIInChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1
InChIKeyYHLOJFFKNNXDIO-DIIQFSBDSA-N
XLogP3.67
TPSA157.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.90
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide?
The IUPAC name of (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide (CID 15714121) is (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide.
What is the SMILES notation for (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide?
The canonical SMILES for (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide is CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1.
What is the InChIKey of (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide?
The InChIKey is YHLOJFFKNNXDIO-DIIQFSBDSA-N. The full InChI is InChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1.
What are the key properties of (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide?
(2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide has a molecular weight of 663.90 g/mol, XLogP of 3.67, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 15714121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).