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]naphthalene-2-carboxamide

C30H40N4O5 — CID 157049311

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]naphthalene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C30H40N4O5/c1-18(2)14-25(29(38)32-24(17-35)16-22-10-7-13-31-27(22)36)33-30(39)26(19(3)4)34-28(37)23-12-11-20-8-5-6-9-21(20)15-23/h5-6,8-9,11-12,15,17-19,22,24-26H,7,10,13-14,16H2,1-4H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t22-,24-,25-,26-/m0/s1
InChIKeyVUMQTHGFOAZOLH-GKXKVECMSA-N
MW536.67 g/mol
LogP2.73
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]naphthalene-2-carboxamide

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]naphthalene-2-carboxamide (PubChem CID 157049311) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 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]naphthalene-2-carboxamide.

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]naphthalene-2-carboxamide
PubChem CID157049311
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
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]naphthalene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C30H40N4O5/c1-18(2)14-25(29(38)32-24(17-35)16-22-10-7-13-31-27(22)36)33-30(39)26(19(3)4)34-28(37)23-12-11-20-8-5-6-9-21(20)15-23/h5-6,8-9,11-12,15,17-19,22,24-26H,7,10,13-14,16H2,1-4H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t22-,24-,25-,26-/m0/s1
InChIKeyVUMQTHGFOAZOLH-GKXKVECMSA-N
XLogP2.73
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 52.73
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]naphthalene-2-carboxamide?
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]naphthalene-2-carboxamide (CID 157049311) 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]naphthalene-2-carboxamide.
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]naphthalene-2-carboxamide?
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]naphthalene-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)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]naphthalene-2-carboxamide?
The InChIKey is VUMQTHGFOAZOLH-GKXKVECMSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-18(2)14-25(29(38)32-24(17-35)16-22-10-7-13-31-27(22)36)33-30(39)26(19(3)4)34-28(37)23-12-11-20-8-5-6-9-21(20)15-23/h5-6,8-9,11-12,15,17-19,22,24-26H,7,10,13-14,16H2,1-4H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t22-,24-,25-,26-/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]naphthalene-2-carboxamide?
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]naphthalene-2-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 2.73, 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]naphthalene-2-carboxamide is sourced from PubChem (CID 157049311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).