N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide

C30H30N4O7 — CID 11713799

IUPACN-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide
SMILESO=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIInChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1
InChIKeySBUCJVQCFYRRKC-WHQCUXSLSA-N
MW558.59 g/mol
LogP1.06
Rot. Bonds6

About N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide

N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide (PubChem CID 11713799) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide
PubChem CID11713799
Molecular FormulaC30H30N4O7
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC NameN-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide
SMILESO=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIInChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1
InChIKeySBUCJVQCFYRRKC-WHQCUXSLSA-N
XLogP1.06
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide (CID 11713799) is N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide is O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O.
What is the InChIKey of N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide?
The InChIKey is SBUCJVQCFYRRKC-WHQCUXSLSA-N. The full InChI is InChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1.
What are the key properties of N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide?
N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 11713799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).