[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C37H61N5O7 — CID 147351584

IUPAC[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)C[C@@H](CCCCNC(C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C37H61N5O7/c1-24(2)31(42-33(46)27(21-25(3)43)13-10-11-20-40-37(7,8)9)30(44)22-28(14-12-19-39-35(38)48)32(45)41-29-17-15-26(16-18-29)23-49-34(47)36(4,5)6/h15-18,24,27-28,31,40H,10-14,19-23H2,1-9H3,(H,41,45)(H,42,46)(H3,38,39,48)/t27-,28-,31+/m1/s1
InChIKeyDFMOGHAEGOQQLZ-WUNLWTINSA-N
MW687.92 g/mol
LogP5.03
Rot. Bonds21

About [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 147351584) has the molecular formula C37H61N5O7 and a molecular weight of 687.92 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID147351584
Molecular FormulaC37H61N5O7
Molecular Weight687.92 g/mol
Exact Mass687.46
IUPAC Name[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)C[C@@H](CCCCNC(C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C37H61N5O7/c1-24(2)31(42-33(46)27(21-25(3)43)13-10-11-20-40-37(7,8)9)30(44)22-28(14-12-19-39-35(38)48)32(45)41-29-17-15-26(16-18-29)23-49-34(47)36(4,5)6/h15-18,24,27-28,31,40H,10-14,19-23H2,1-9H3,(H,41,45)(H,42,46)(H3,38,39,48)/t27-,28-,31+/m1/s1
InChIKeyDFMOGHAEGOQQLZ-WUNLWTINSA-N
XLogP5.03
TPSA185.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
[4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158056525
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 147351584) is [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(=O)C[C@@H](CCCCNC(C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is DFMOGHAEGOQQLZ-WUNLWTINSA-N. The full InChI is InChI=1S/C37H61N5O7/c1-24(2)31(42-33(46)27(21-25(3)43)13-10-11-20-40-37(7,8)9)30(44)22-28(14-12-19-39-35(38)48)32(45)41-29-17-15-26(16-18-29)23-49-34(47)36(4,5)6/h15-18,24,27-28,31,40H,10-14,19-23H2,1-9H3,(H,41,45)(H,42,46)(H3,38,39,48)/t27-,28-,31+/m1/s1.
What are the key properties of [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 687.92 g/mol, XLogP of 5.03, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 147351584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).