methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate

C30H47N3O8 — CID 11180700

IUPACmethyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C1(O)CCCCC1
InChIInChI=1S/C30H47N3O8/c1-20(2)17-22(27(36)39-6)31-26(35)24(30(38)15-11-8-12-16-30)33-25(34)23(32-28(37)41-29(3,4)5)19-40-18-21-13-9-7-10-14-21/h7,9-10,13-14,20,22-24,38H,8,11-12,15-19H2,1-6H3,(H,31,35)(H,32,37)(H,33,34)/t22-,23-,24?/m0/s1
InChIKeyZKYVGDDGXLBPOW-NTZARQNWSA-N
MW577.72 g/mol
LogP2.98
Rot. Bonds13

About methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate (PubChem CID 11180700) has the molecular formula C30H47N3O8 and a molecular weight of 577.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate
PubChem CID11180700
Molecular FormulaC30H47N3O8
Molecular Weight577.72 g/mol
Exact Mass577.34
IUPAC Namemethyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C1(O)CCCCC1
InChIInChI=1S/C30H47N3O8/c1-20(2)17-22(27(36)39-6)31-26(35)24(30(38)15-11-8-12-16-30)33-25(34)23(32-28(37)41-29(3,4)5)19-40-18-21-13-9-7-10-14-21/h7,9-10,13-14,20,22-24,38H,8,11-12,15-19H2,1-6H3,(H,31,35)(H,32,37)(H,33,34)/t22-,23-,24?/m0/s1
InChIKeyZKYVGDDGXLBPOW-NTZARQNWSA-N
XLogP2.98
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate (CID 11180700) is methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C1(O)CCCCC1.
What is the InChIKey of methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate?
The InChIKey is ZKYVGDDGXLBPOW-NTZARQNWSA-N. The full InChI is InChI=1S/C30H47N3O8/c1-20(2)17-22(27(36)39-6)31-26(35)24(30(38)15-11-8-12-16-30)33-25(34)23(32-28(37)41-29(3,4)5)19-40-18-21-13-9-7-10-14-21/h7,9-10,13-14,20,22-24,38H,8,11-12,15-19H2,1-6H3,(H,31,35)(H,32,37)(H,33,34)/t22-,23-,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate has a molecular weight of 577.72 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11180700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).