2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C31H54N6O12 — CID 131969779

IUPAC2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(NC(=O)CNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H54N6O12/c1-28(2,3)46-21(39)16-19(23(41)42)34-20(38)17-33-22(40)18(35-25(43)47-29(4,5)6)14-13-15-32-24(36-26(44)48-30(7,8)9)37-27(45)49-31(10,11)12/h18-19H,13-17H2,1-12H3,(H,33,40)(H,34,38)(H,35,43)(H,41,42)(H2,32,36,37,44,45)/t18-,19?/m0/s1
InChIKeyHZKVSMSNSSSDBR-OYKVQYDMSA-N
MW702.80 g/mol
LogP2.48
Rot. Bonds12

About 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 131969779) has the molecular formula C31H54N6O12 and a molecular weight of 702.80 g/mol. Its IUPAC name is 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID131969779
Molecular FormulaC31H54N6O12
Molecular Weight702.80 g/mol
Exact Mass702.38
IUPAC Name2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(NC(=O)CNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H54N6O12/c1-28(2,3)46-21(39)16-19(23(41)42)34-20(38)17-33-22(40)18(35-25(43)47-29(4,5)6)14-13-15-32-24(36-26(44)48-30(7,8)9)37-27(45)49-31(10,11)12/h18-19H,13-17H2,1-12H3,(H,33,40)(H,34,38)(H,35,43)(H,41,42)(H2,32,36,37,44,45)/t18-,19?/m0/s1
InChIKeyHZKVSMSNSSSDBR-OYKVQYDMSA-N
XLogP2.48
TPSA249.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22078264
tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
CID 134214298
tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate
CID 88559431
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid
CID 175787528
(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
CID 155326284
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 131969779) is 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(NC(=O)CNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is HZKVSMSNSSSDBR-OYKVQYDMSA-N. The full InChI is InChI=1S/C31H54N6O12/c1-28(2,3)46-21(39)16-19(23(41)42)34-20(38)17-33-22(40)18(35-25(43)47-29(4,5)6)14-13-15-32-24(36-26(44)48-30(7,8)9)37-27(45)49-31(10,11)12/h18-19H,13-17H2,1-12H3,(H,33,40)(H,34,38)(H,35,43)(H,41,42)(H2,32,36,37,44,45)/t18-,19?/m0/s1.
What are the key properties of 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 702.80 g/mol, XLogP of 2.48, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 131969779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).