N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide

C26H38N4O5 — CID 162515878

IUPACN-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
InChIKeySEDHAYFASZYZQZ-CMOCDZPBSA-N
MW486.61 g/mol
LogP1.57
Rot. Bonds12

About N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide

N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 162515878) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID162515878
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC NameN-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
InChIKeySEDHAYFASZYZQZ-CMOCDZPBSA-N
XLogP1.57
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 162515878) is N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SEDHAYFASZYZQZ-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 486.61 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 162515878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).