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]-4-nitrobenzamide

C26H37N5O7 — CID 157049312

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]-4-nitrobenzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H37N5O7/c1-15(2)12-21(25(35)28-19(14-32)13-18-6-5-11-27-23(18)33)29-26(36)22(16(3)4)30-24(34)17-7-9-20(10-8-17)31(37)38/h7-10,14-16,18-19,21-22H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t18-,19-,21-,22-/m0/s1
InChIKeyUUOJCIYWLMPKQE-LGGPRVQUSA-N
MW531.61 g/mol
LogP1.48
Rot. Bonds13

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]-4-nitrobenzamide

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]-4-nitrobenzamide (PubChem CID 157049312) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 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]-4-nitrobenzamide.

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]-4-nitrobenzamide
PubChem CID157049312
Molecular FormulaC26H37N5O7
Molecular Weight531.61 g/mol
Exact Mass531.27
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]-4-nitrobenzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H37N5O7/c1-15(2)12-21(25(35)28-19(14-32)13-18-6-5-11-27-23(18)33)29-26(36)22(16(3)4)30-24(34)17-7-9-20(10-8-17)31(37)38/h7-10,14-16,18-19,21-22H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t18-,19-,21-,22-/m0/s1
InChIKeyUUOJCIYWLMPKQE-LGGPRVQUSA-N
XLogP1.48
TPSA176.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-4-nitrobenzamide?
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]-4-nitrobenzamide (CID 157049312) 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]-4-nitrobenzamide.
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]-4-nitrobenzamide?
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]-4-nitrobenzamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)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]-4-nitrobenzamide?
The InChIKey is UUOJCIYWLMPKQE-LGGPRVQUSA-N. The full InChI is InChI=1S/C26H37N5O7/c1-15(2)12-21(25(35)28-19(14-32)13-18-6-5-11-27-23(18)33)29-26(36)22(16(3)4)30-24(34)17-7-9-20(10-8-17)31(37)38/h7-10,14-16,18-19,21-22H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t18-,19-,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]-4-nitrobenzamide?
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]-4-nitrobenzamide has a molecular weight of 531.61 g/mol, XLogP of 1.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 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]-4-nitrobenzamide is sourced from PubChem (CID 157049312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).