N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

C30H40N4O4 — CID 118723834

IUPACN-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)CN1CCCC1
InChIInChI=1S/C30H40N4O4/c1-3-4-17-25(27(35)21-34-18-11-12-19-34)32-28(36)22(2)31-30(38)26(20-23-13-7-5-8-14-23)33-29(37)24-15-9-6-10-16-24/h5-10,13-16,22,25-26H,3-4,11-12,17-21H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t22-,25-,26-/m0/s1
InChIKeyJNBMZRKMCJTONN-HRNNMHKYSA-N
MW520.67 g/mol
LogP2.87
Rot. Bonds14

About N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (PubChem CID 118723834) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
PubChem CID118723834
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC NameN-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)CN1CCCC1
InChIInChI=1S/C30H40N4O4/c1-3-4-17-25(27(35)21-34-18-11-12-19-34)32-28(36)22(2)31-30(38)26(20-23-13-7-5-8-14-23)33-29(37)24-15-9-6-10-16-24/h5-10,13-16,22,25-26H,3-4,11-12,17-21H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t22-,25-,26-/m0/s1
InChIKeyJNBMZRKMCJTONN-HRNNMHKYSA-N
XLogP2.87
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (CID 118723834) is N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)CN1CCCC1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The InChIKey is JNBMZRKMCJTONN-HRNNMHKYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-3-4-17-25(27(35)21-34-18-11-12-19-34)32-28(36)22(2)31-30(38)26(20-23-13-7-5-8-14-23)33-29(37)24-15-9-6-10-16-24/h5-10,13-16,22,25-26H,3-4,11-12,17-21H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t22-,25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide has a molecular weight of 520.67 g/mol, XLogP of 2.87, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 118723834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).