(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

C31H47N5O8 — CID 91451042

IUPAC(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
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C31H47N5O8/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/h8-11,23-24,27-28,37-38H,1-7,12-18,20-21,33-34H2,(H,35,41)/t23-,24-,27-,28-/m0/s1
InChIKeyCBGAKZUIPPHQOD-LSGCGUROSA-N
MW617.74 g/mol
LogP0.34
Rot. Bonds22

About (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

(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 (PubChem CID 91451042) has the molecular formula C31H47N5O8 and a molecular weight of 617.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91451042
Molecular FormulaC31H47N5O8
Molecular Weight617.74 g/mol
Exact Mass617.34
IUPAC Name(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
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C31H47N5O8/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/h8-11,23-24,27-28,37-38H,1-7,12-18,20-21,33-34H2,(H,35,41)/t23-,24-,27-,28-/m0/s1
InChIKeyCBGAKZUIPPHQOD-LSGCGUROSA-N
XLogP0.34
TPSA218.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

CID 59576396
CID 59576396
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)-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
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106236638
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is CBGAKZUIPPHQOD-LSGCGUROSA-N. The full InChI is InChI=1S/C31H47N5O8/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/h8-11,23-24,27-28,37-38H,1-7,12-18,20-21,33-34H2,(H,35,41)/t23-,24-,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.74 g/mol, XLogP of 0.34, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91451042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).