[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C31H46N6O9 — CID 146555761

IUPAC[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C31H46N6O9/c1-31(2,3)29(44)46-19-20-10-12-21(13-11-20)34-27(42)22(8-7-16-33-30(32)45)36-28(43)23(18-38)35-24(39)9-5-4-6-17-37-25(40)14-15-26(37)41/h10-15,22-23,30,33,38,45H,4-9,16-19,32H2,1-3H3,(H,34,42)(H,35,39)(H,36,43)/t22-,23-,30?/m0/s1
InChIKeyFNOJGCHHQWCCCN-ADQBINQZSA-N
MW646.74 g/mol
LogP-0.23
Rot. Bonds19

About [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 146555761) has the molecular formula C31H46N6O9 and a molecular weight of 646.74 g/mol. Its IUPAC name is [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID146555761
Molecular FormulaC31H46N6O9
Molecular Weight646.74 g/mol
Exact Mass646.33
IUPAC Name[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C31H46N6O9/c1-31(2,3)29(44)46-19-20-10-12-21(13-11-20)34-27(42)22(8-7-16-33-30(32)45)36-28(43)23(18-38)35-24(39)9-5-4-6-17-37-25(40)14-15-26(37)41/h10-15,22-23,30,33,38,45H,4-9,16-19,32H2,1-3H3,(H,34,42)(H,35,39)(H,36,43)/t22-,23-,30?/m0/s1
InChIKeyFNOJGCHHQWCCCN-ADQBINQZSA-N
XLogP-0.23
TPSA229.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 5-0.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146555536
(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 129177868
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
3-[[1-[[(2S)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
CID 138640884
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090
4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 170738788
[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate
CID 138512709
[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
CID 155207280
[4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid
CID 161295250
acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 167499696
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 146555761) is [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is FNOJGCHHQWCCCN-ADQBINQZSA-N. The full InChI is InChI=1S/C31H46N6O9/c1-31(2,3)29(44)46-19-20-10-12-21(13-11-20)34-27(42)22(8-7-16-33-30(32)45)36-28(43)23(18-38)35-24(39)9-5-4-6-17-37-25(40)14-15-26(37)41/h10-15,22-23,30,33,38,45H,4-9,16-19,32H2,1-3H3,(H,34,42)(H,35,39)(H,36,43)/t22-,23-,30?/m0/s1.
What are the key properties of [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 646.74 g/mol, XLogP of -0.23, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146555761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).