benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate

C29H46N4O7 — CID 98607552

IUPACbenzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H46N4O7/c1-8-19(4)24(33-28(38)40-29(5,6)7)27(37)32-22(16-18(2)3)26(36)31-21(25(30)35)14-15-23(34)39-17-20-12-10-9-11-13-20/h9-13,18-19,21-22,24H,8,14-17H2,1-7H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,24-/m0/s1
InChIKeySDXUJJFTUZRCOV-BQUSRXHISA-N
MW562.71 g/mol
LogP2.95
Rot. Bonds15

About benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate

benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate (PubChem CID 98607552) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
PubChem CID98607552
Molecular FormulaC29H46N4O7
Molecular Weight562.71 g/mol
Exact Mass562.34
IUPAC Namebenzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H46N4O7/c1-8-19(4)24(33-28(38)40-29(5,6)7)27(37)32-22(16-18(2)3)26(36)31-21(25(30)35)14-15-23(34)39-17-20-12-10-9-11-13-20/h9-13,18-19,21-22,24H,8,14-17H2,1-7H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,24-/m0/s1
InChIKeySDXUJJFTUZRCOV-BQUSRXHISA-N
XLogP2.95
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

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 (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 134694219
benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 3103062
benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 102250190

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate (CID 98607552) is benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The InChIKey is SDXUJJFTUZRCOV-BQUSRXHISA-N. The full InChI is InChI=1S/C29H46N4O7/c1-8-19(4)24(33-28(38)40-29(5,6)7)27(37)32-22(16-18(2)3)26(36)31-21(25(30)35)14-15-23(34)39-17-20-12-10-9-11-13-20/h9-13,18-19,21-22,24H,8,14-17H2,1-7H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,24-/m0/s1.
What are the key properties of benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate has a molecular weight of 562.71 g/mol, XLogP of 2.95, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 98607552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).