N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide

C35H38N4O4 — CID 89163601

IUPACN-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide
SMILESO=C(CCCCCNC(=O)[C@H](CC1CNc2ccccc21)NC(=O)c1ccc2ccccc2c1)NOCc1ccccc1
InChIInChI=1S/C35H38N4O4/c40-33(39-43-24-25-11-3-1-4-12-25)17-5-2-10-20-36-35(42)32(22-29-23-37-31-16-9-8-15-30(29)31)38-34(41)28-19-18-26-13-6-7-14-27(26)21-28/h1,3-4,6-9,11-16,18-19,21,29,32,37H,2,5,10,17,20,22-24H2,(H,36,42)(H,38,41)(H,39,40)/t29?,32-/m0/s1
InChIKeyRRYHVFSYLFPMFI-VQSVVBPOSA-N
MW578.71 g/mol
LogP5.46
Rot. Bonds14

About N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide

N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide (PubChem CID 89163601) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide
PubChem CID89163601
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC NameN-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide
SMILESO=C(CCCCCNC(=O)[C@H](CC1CNc2ccccc21)NC(=O)c1ccc2ccccc2c1)NOCc1ccccc1
InChIInChI=1S/C35H38N4O4/c40-33(39-43-24-25-11-3-1-4-12-25)17-5-2-10-20-36-35(42)32(22-29-23-37-31-16-9-8-15-30(29)31)38-34(41)28-19-18-26-13-6-7-14-27(26)21-28/h1,3-4,6-9,11-16,18-19,21,29,32,37H,2,5,10,17,20,22-24H2,(H,36,42)(H,38,41)(H,39,40)/t29?,32-/m0/s1
InChIKeyRRYHVFSYLFPMFI-VQSVVBPOSA-N
XLogP5.46
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide (CID 89163601) is N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide is O=C(CCCCCNC(=O)[C@H](CC1CNc2ccccc21)NC(=O)c1ccc2ccccc2c1)NOCc1ccccc1.
What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide?
The InChIKey is RRYHVFSYLFPMFI-VQSVVBPOSA-N. The full InChI is InChI=1S/C35H38N4O4/c40-33(39-43-24-25-11-3-1-4-12-25)17-5-2-10-20-36-35(42)32(22-29-23-37-31-16-9-8-15-30(29)31)38-34(41)28-19-18-26-13-6-7-14-27(26)21-28/h1,3-4,6-9,11-16,18-19,21,29,32,37H,2,5,10,17,20,22-24H2,(H,36,42)(H,38,41)(H,39,40)/t29?,32-/m0/s1.
What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide?
N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 5.46, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-1-oxo-1-[[6-oxo-6-(phenylmethoxyamino)hexyl]amino]propan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 89163601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).