[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate

C40H58N8O8 — CID 175153832

IUPAC[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
SMILESCNC(=O)NC1CCN(C(=O)C(COC[C@@H]2CCCN2)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)OC(N)=O)CC1
InChIInChI=1S/C40H58N8O8/c1-26(2)21-31(35(49)47-33(25-55-24-30-15-10-18-43-30)38(52)48-19-16-29(17-20-48)44-40(54)42-3)45-36(50)32(22-27-11-6-4-7-12-27)46-37(51)34(56-39(41)53)23-28-13-8-5-9-14-28/h4-9,11-14,26,29-34,43H,10,15-25H2,1-3H3,(H2,41,53)(H,45,50)(H,46,51)(H,47,49)(H2,42,44,54)/t30-,31?,32?,33?,34?/m0/s1
InChIKeyNQTFQFMDBCWXMZ-JHGKWZHRSA-N
MW778.95 g/mol
LogP1.12
Rot. Bonds19

About [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate

[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate (PubChem CID 175153832) has the molecular formula C40H58N8O8 and a molecular weight of 778.95 g/mol. Its IUPAC name is [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
PubChem CID175153832
Molecular FormulaC40H58N8O8
Molecular Weight778.95 g/mol
Exact Mass778.44
IUPAC Name[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
SMILESCNC(=O)NC1CCN(C(=O)C(COC[C@@H]2CCCN2)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)OC(N)=O)CC1
InChIInChI=1S/C40H58N8O8/c1-26(2)21-31(35(49)47-33(25-55-24-30-15-10-18-43-30)38(52)48-19-16-29(17-20-48)44-40(54)42-3)45-36(50)32(22-27-11-6-4-7-12-27)46-37(51)34(56-39(41)53)23-28-13-8-5-9-14-28/h4-9,11-14,26,29-34,43H,10,15-25H2,1-3H3,(H2,41,53)(H,45,50)(H,46,51)(H,47,49)(H2,42,44,54)/t30-,31?,32?,33?,34?/m0/s1
InChIKeyNQTFQFMDBCWXMZ-JHGKWZHRSA-N
XLogP1.12
TPSA222.32 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 51.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide
CID 146398770
N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 139578370
2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 175158043
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
CID 159488830
(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
CID 155783369
methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate
CID 155794810
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175151366
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
CID 69476990
methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate
CID 163607860

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
The IUPAC name of [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate (CID 175153832) is [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
The canonical SMILES for [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate is CNC(=O)NC1CCN(C(=O)C(COC[C@@H]2CCCN2)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)OC(N)=O)CC1.
What is the InChIKey of [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
The InChIKey is NQTFQFMDBCWXMZ-JHGKWZHRSA-N. The full InChI is InChI=1S/C40H58N8O8/c1-26(2)21-31(35(49)47-33(25-55-24-30-15-10-18-43-30)38(52)48-19-16-29(17-20-48)44-40(54)42-3)45-36(50)32(22-27-11-6-4-7-12-27)46-37(51)34(56-39(41)53)23-28-13-8-5-9-14-28/h4-9,11-14,26,29-34,43H,10,15-25H2,1-3H3,(H2,41,53)(H,45,50)(H,46,51)(H,47,49)(H2,42,44,54)/t30-,31?,32?,33?,34?/m0/s1.
What are the key properties of [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate has a molecular weight of 778.95 g/mol, XLogP of 1.12, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate is sourced from PubChem (CID 175153832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).