CID 59576396

C31H46N5O8 — CID 59576396

IUPAC—
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H]([NH])Cc1ccc(O)cc1
InChIInChI=1S/C31H46N5O8/c32-19-24-5-4-13-36(24)31(42)27(33)7-3-1-2-6-26(39)21-44-16-15-43-14-12-35-30(41)23(20-37)18-29(40)28(34)17-22-8-10-25(38)11-9-22/h8-11,23-24,27-28,34,37-38H,1-7,12-18,20-21,33H2,(H,35,41)/t23-,24-,27-,28-/m0/s1
InChIKeyBGOVYPKPRJEMOK-LSGCGUROSA-N
MW616.74 g/mol
LogP0.66
Rot. Bonds22

About CID 59576396

CID 59576396 (PubChem CID 59576396) has the molecular formula C31H46N5O8 and a molecular weight of 616.74 g/mol.

Molecular Properties

Compound NameCID 59576396
PubChem CID59576396
Molecular FormulaC31H46N5O8
Molecular Weight616.74 g/mol
Exact Mass616.33
IUPAC Name—
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H]([NH])Cc1ccc(O)cc1
InChIInChI=1S/C31H46N5O8/c32-19-24-5-4-13-36(24)31(42)27(33)7-3-1-2-6-26(39)21-44-16-15-43-14-12-35-30(41)23(20-37)18-29(40)28(34)17-22-8-10-25(38)11-9-22/h8-11,23-24,27-28,34,37-38H,1-7,12-18,20-21,33H2,(H,35,41)/t23-,24-,27-,28-/m0/s1
InChIKeyBGOVYPKPRJEMOK-LSGCGUROSA-N
XLogP0.66
TPSA216.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-5-amino-N-[2-[2-[(8S)-8-amino-9-[(2S)-2-cyanopyrrolidin-1-yl]-2,9-dioxononoxy]ethoxy]ethyl]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanamide
CID 91451042
N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
CID 159345912
(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
CID 159345911
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
18-[[8-[2-[2-[6-[2-[[7-amino-5-[2-[(3S,4S)-1-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]hydrazinyl]-6-oxoheptyl]amino]-2-oxoethoxy]-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctyl]amino]-18-oxooctadecanoic acid
CID 161433127
(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-3-hydroxy-N-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]propanamide
CID 70994548
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 59574068
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile
CID 91001980

Frequently Asked Questions

What is the IUPAC name of CID 59576396?
The IUPAC name of CID 59576396 (CID 59576396) is not available.
What is the SMILES notation for CID 59576396?
The canonical SMILES for CID 59576396 is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H]([NH])Cc1ccc(O)cc1.
What is the InChIKey of CID 59576396?
The InChIKey is BGOVYPKPRJEMOK-LSGCGUROSA-N. The full InChI is InChI=1S/C31H46N5O8/c32-19-24-5-4-13-36(24)31(42)27(33)7-3-1-2-6-26(39)21-44-16-15-43-14-12-35-30(41)23(20-37)18-29(40)28(34)17-22-8-10-25(38)11-9-22/h8-11,23-24,27-28,34,37-38H,1-7,12-18,20-21,33H2,(H,35,41)/t23-,24-,27-,28-/m0/s1.
What are the key properties of CID 59576396?
CID 59576396 has a molecular weight of 616.74 g/mol, XLogP of 0.66, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59576396 is sourced from PubChem (CID 59576396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).