(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide

C35H53N9O7 — CID 122577465

IUPAC(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C
InChIInChI=1S/C35H53N9O7/c1-22(2)19-26(39-29(46)10-6-5-7-18-43-30(47)15-16-31(43)48)33(49)40-32(23(3)4)27-20-44(42-41-27)28(9-8-17-37-35(36)51)34(50)38-25-13-11-24(21-45)12-14-25/h11-14,20,22-23,26,28,32,45H,5-10,15-19,21H2,1-4H3,(H,38,50)(H,39,46)(H,40,49)(H3,36,37,51)/t26-,28-,32-/m0/s1
InChIKeyRQZYFKWMOPETAJ-XKVYUHEQSA-N
MW711.86 g/mol
LogP2.45
Rot. Bonds21

About (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide

(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide (PubChem CID 122577465) has the molecular formula C35H53N9O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide
PubChem CID122577465
Molecular FormulaC35H53N9O7
Molecular Weight711.86 g/mol
Exact Mass711.41
IUPAC Name(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C
InChIInChI=1S/C35H53N9O7/c1-22(2)19-26(39-29(46)10-6-5-7-18-43-30(47)15-16-31(43)48)33(49)40-32(23(3)4)27-20-44(42-41-27)28(9-8-17-37-35(36)51)34(50)38-25-13-11-24(21-45)12-14-25/h11-14,20,22-23,26,28,32,45H,5-10,15-19,21H2,1-4H3,(H,38,50)(H,39,46)(H,40,49)(H3,36,37,51)/t26-,28-,32-/m0/s1
InChIKeyRQZYFKWMOPETAJ-XKVYUHEQSA-N
XLogP2.45
TPSA230.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane
CID 159713837
N-[(1S)-1-[1-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118167416
prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
CID 146608798
7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane
CID 161146303
(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 122577512
benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
CID 158152091
6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
CID 123582866
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 167299503
7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123675063
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione
CID 161419808

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide (CID 122577465) is (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C.
What is the InChIKey of (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide?
The InChIKey is RQZYFKWMOPETAJ-XKVYUHEQSA-N. The full InChI is InChI=1S/C35H53N9O7/c1-22(2)19-26(39-29(46)10-6-5-7-18-43-30(47)15-16-31(43)48)33(49)40-32(23(3)4)27-20-44(42-41-27)28(9-8-17-37-35(36)51)34(50)38-25-13-11-24(21-45)12-14-25/h11-14,20,22-23,26,28,32,45H,5-10,15-19,21H2,1-4H3,(H,38,50)(H,39,46)(H,40,49)(H3,36,37,51)/t26-,28-,32-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide?
(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide has a molecular weight of 711.86 g/mol, XLogP of 2.45, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide is sourced from PubChem (CID 122577465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).