[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate

C31H52N8O6 — CID 170275623

IUPAC[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)N=[N+]=[N-])C(C)C)cc1
InChIInChI=1S/C31H52N8O6/c1-21(2)26(37-25(40)15-16-31(5,6)45-19-17-30(3,4)38-39-33)28(42)36-24(10-8-9-18-32)27(41)35-23-13-11-22(12-14-23)20-44-29(43)34-7/h11-14,21,24,26H,8-10,15-20,32H2,1-7H3,(H,34,43)(H,35,41)(H,36,42)(H,37,40)/t24-,26-/m0/s1
InChIKeyKWJZSKZYWMALTA-AHWVRZQESA-N
MW632.81 g/mol
LogP4.29
Rot. Bonds20

About [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate

[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 170275623) has the molecular formula C31H52N8O6 and a molecular weight of 632.81 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate
PubChem CID170275623
Molecular FormulaC31H52N8O6
Molecular Weight632.81 g/mol
Exact Mass632.40
IUPAC Name[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)N=[N+]=[N-])C(C)C)cc1
InChIInChI=1S/C31H52N8O6/c1-21(2)26(37-25(40)15-16-31(5,6)45-19-17-30(3,4)38-39-33)28(42)36-24(10-8-9-18-32)27(41)35-23-13-11-22(12-14-23)20-44-29(43)34-7/h11-14,21,24,26H,8-10,15-20,32H2,1-7H3,(H,34,43)(H,35,41)(H,36,42)(H,37,40)/t24-,26-/m0/s1
InChIKeyKWJZSKZYWMALTA-AHWVRZQESA-N
XLogP4.29
TPSA209.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.81
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 144829350
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide
CID 170256126
methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate
CID 166897770
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643
[12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate
CID 174261741
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 163255324
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate?
The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate (CID 170275623) is [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)N=[N+]=[N-])C(C)C)cc1.
What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate?
The InChIKey is KWJZSKZYWMALTA-AHWVRZQESA-N. The full InChI is InChI=1S/C31H52N8O6/c1-21(2)26(37-25(40)15-16-31(5,6)45-19-17-30(3,4)38-39-33)28(42)36-24(10-8-9-18-32)27(41)35-23-13-11-22(12-14-23)20-44-29(43)34-7/h11-14,21,24,26H,8-10,15-20,32H2,1-7H3,(H,34,43)(H,35,41)(H,36,42)(H,37,40)/t24-,26-/m0/s1.
What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate?
[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 632.81 g/mol, XLogP of 4.29, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 170275623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).