[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane

C36H60N4O7 — CID 144603881

IUPAC[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane
SMILESC=C(C)CC[C@H](NC=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)[C@@H](C)OC(=O)[C@@H](NC)C(C)CC.CC(C)C
InChIInChI=1S/C32H50N4O7.C4H10/c1-9-22(6)27(33-8)32(41)43-23(7)28(36-29(38)25(34-19-37)16-15-20(2)3)30(39)35-26(17-21(4)5)31(40)42-18-24-13-11-10-12-14-24;1-4(2)3/h10-14,19,21-23,25-28,33H,2,9,15-18H2,1,3-8H3,(H,34,37)(H,35,39)(H,36,38);4H,1-3H3/t22?,23-,25+,26+,27+,28+;/m1./s1
InChIKeyRUKUDFYFLRWODJ-HQAGLJOCSA-N
MW660.90 g/mol
LogP4.44
Rot. Bonds20

About [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane

[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane (PubChem CID 144603881) has the molecular formula C36H60N4O7 and a molecular weight of 660.90 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane
PubChem CID144603881
Molecular FormulaC36H60N4O7
Molecular Weight660.90 g/mol
Exact Mass660.45
IUPAC Name[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane
SMILESC=C(C)CC[C@H](NC=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)[C@@H](C)OC(=O)[C@@H](NC)C(C)CC.CC(C)C
InChIInChI=1S/C32H50N4O7.C4H10/c1-9-22(6)27(33-8)32(41)43-23(7)28(36-29(38)25(34-19-37)16-15-20(2)3)30(39)35-26(17-21(4)5)31(40)42-18-24-13-11-10-12-14-24;1-4(2)3/h10-14,19,21-23,25-28,33H,2,9,15-18H2,1,3-8H3,(H,34,37)(H,35,39)(H,36,38);4H,1-3H3/t22?,23-,25+,26+,27+,28+;/m1./s1
InChIKeyRUKUDFYFLRWODJ-HQAGLJOCSA-N
XLogP4.44
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.90
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane with MolForge

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Related Compounds

benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 145189762
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10699518
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18480570
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane?
The IUPAC name of [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane (CID 144603881) is [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane?
The canonical SMILES for [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane is C=C(C)CC[C@H](NC=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)[C@@H](C)OC(=O)[C@@H](NC)C(C)CC.CC(C)C.
What is the InChIKey of [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane?
The InChIKey is RUKUDFYFLRWODJ-HQAGLJOCSA-N. The full InChI is InChI=1S/C32H50N4O7.C4H10/c1-9-22(6)27(33-8)32(41)43-23(7)28(36-29(38)25(34-19-37)16-15-20(2)3)30(39)35-26(17-21(4)5)31(40)42-18-24-13-11-10-12-14-24;1-4(2)3/h10-14,19,21-23,25-28,33H,2,9,15-18H2,1,3-8H3,(H,34,37)(H,35,39)(H,36,38);4H,1-3H3/t22?,23-,25+,26+,27+,28+;/m1./s1.
What are the key properties of [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane?
[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane has a molecular weight of 660.90 g/mol, XLogP of 4.44, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane is sourced from PubChem (CID 144603881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).