(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid

C31H50N6O7 — CID 147537196

IUPAC(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)Nc2ccc(CCN(C)[C@H](C(=O)O)C(C)C)cc2)C[C@H]1CCNC(N)=O
InChIInChI=1S/C31H50N6O7/c1-18(2)23(35-29(43)44-30(5,6)7)25(38)36-31(17-21(31)13-15-33-28(32)42)27(41)34-22-11-9-20(10-12-22)14-16-37(8)24(19(3)4)26(39)40/h9-12,18-19,21,23-24H,13-17H2,1-8H3,(H,34,41)(H,35,43)(H,36,38)(H,39,40)(H3,32,33,42)/t21-,23+,24+,31?/m1/s1
InChIKeyFOERPTPSTPIPAX-HGQJUAANSA-N
MW618.78 g/mol
LogP2.69
Rot. Bonds15

About (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid

(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 147537196) has the molecular formula C31H50N6O7 and a molecular weight of 618.78 g/mol. Its IUPAC name is (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
PubChem CID147537196
Molecular FormulaC31H50N6O7
Molecular Weight618.78 g/mol
Exact Mass618.37
IUPAC Name(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)Nc2ccc(CCN(C)[C@H](C(=O)O)C(C)C)cc2)C[C@H]1CCNC(N)=O
InChIInChI=1S/C31H50N6O7/c1-18(2)23(35-29(43)44-30(5,6)7)25(38)36-31(17-21(31)13-15-33-28(32)42)27(41)34-22-11-9-20(10-12-22)14-16-37(8)24(19(3)4)26(39)40/h9-12,18-19,21,23-24H,13-17H2,1-8H3,(H,34,41)(H,35,43)(H,36,38)(H,39,40)(H3,32,33,42)/t21-,23+,24+,31?/m1/s1
InChIKeyFOERPTPSTPIPAX-HGQJUAANSA-N
XLogP2.69
TPSA192.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 118476046
2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 123753622
benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate
CID 139566689
(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 90805918
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate
CID 149142044
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid (CID 147537196) is (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)Nc2ccc(CCN(C)[C@H](C(=O)O)C(C)C)cc2)C[C@H]1CCNC(N)=O.
What is the InChIKey of (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is FOERPTPSTPIPAX-HGQJUAANSA-N. The full InChI is InChI=1S/C31H50N6O7/c1-18(2)23(35-29(43)44-30(5,6)7)25(38)36-31(17-21(31)13-15-33-28(32)42)27(41)34-22-11-9-20(10-12-22)14-16-37(8)24(19(3)4)26(39)40/h9-12,18-19,21,23-24H,13-17H2,1-8H3,(H,34,41)(H,35,43)(H,36,38)(H,39,40)(H3,32,33,42)/t21-,23+,24+,31?/m1/s1.
What are the key properties of (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?
(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 618.78 g/mol, XLogP of 2.69, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 147537196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).