methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

C27H48N6O9 — CID 12012069

IUPACmethyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C27H48N6O9/c1-9-15(4)21(24(38)32-20(14(2)3)25(39)41-8)33-23(37)16(10-12-18(28)34)30-22(36)17(11-13-19(29)35)31-26(40)42-27(5,6)7/h14-17,20-21H,9-13H2,1-8H3,(H2,28,34)(H2,29,35)(H,30,36)(H,31,40)(H,32,38)(H,33,37)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyDUAVUHXQVLLUES-RNEDXHKXSA-N
MW600.71 g/mol
LogP-0.26
Rot. Bonds17

About methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 12012069) has the molecular formula C27H48N6O9 and a molecular weight of 600.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID12012069
Molecular FormulaC27H48N6O9
Molecular Weight600.71 g/mol
Exact Mass600.35
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C27H48N6O9/c1-9-15(4)21(24(38)32-20(14(2)3)25(39)41-8)33-23(37)16(10-12-18(28)34)30-22(36)17(11-13-19(29)35)31-26(40)42-27(5,6)7/h14-17,20-21H,9-13H2,1-8H3,(H2,28,34)(H2,29,35)(H,30,36)(H,31,40)(H,32,38)(H,33,37)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyDUAVUHXQVLLUES-RNEDXHKXSA-N
XLogP-0.26
TPSA238.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
(2R)-5-amino-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 7077326
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22655809
phenacyl (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 10253840
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
CID 123593053
tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102590955
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18240252
5-acetamido-N'-[5-amino-1-[[(2S,3R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-oxohexanediamide
CID 135184166

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 12012069) is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is DUAVUHXQVLLUES-RNEDXHKXSA-N. The full InChI is InChI=1S/C27H48N6O9/c1-9-15(4)21(24(38)32-20(14(2)3)25(39)41-8)33-23(37)16(10-12-18(28)34)30-22(36)17(11-13-19(29)35)31-26(40)42-27(5,6)7/h14-17,20-21H,9-13H2,1-8H3,(H2,28,34)(H2,29,35)(H,30,36)(H,31,40)(H,32,38)(H,33,37)/t15-,16-,17-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 600.71 g/mol, XLogP of -0.26, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 12012069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).