methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate

C34H45N5O8 — CID 169232159

IUPACmethyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)[C@@H]2COCCN2C(=O)Cc2ccc(NC(=O)Nc3ccc(CNC(=O)OC(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C34H45N5O8/c1-34(2,3)47-33(44)35-21-25-7-11-27(12-8-25)37-32(43)36-26-9-5-23(6-10-26)19-29(40)39-17-18-46-22-28(39)31(42)38-15-13-24(14-16-38)20-30(41)45-4/h5-12,24,28H,13-22H2,1-4H3,(H,35,44)(H2,36,37,43)/t28-/m0/s1
InChIKeyOMDTUWQSZUKEII-NDEPHWFRSA-N
MW651.76 g/mol
LogP3.93
Rot. Bonds9

About methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate

methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate (PubChem CID 169232159) has the molecular formula C34H45N5O8 and a molecular weight of 651.76 g/mol. Its IUPAC name is methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate
PubChem CID169232159
Molecular FormulaC34H45N5O8
Molecular Weight651.76 g/mol
Exact Mass651.33
IUPAC Namemethyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)[C@@H]2COCCN2C(=O)Cc2ccc(NC(=O)Nc3ccc(CNC(=O)OC(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C34H45N5O8/c1-34(2,3)47-33(44)35-21-25-7-11-27(12-8-25)37-32(43)36-26-9-5-23(6-10-26)19-29(40)39-17-18-46-22-28(39)31(42)38-15-13-24(14-16-38)20-30(41)45-4/h5-12,24,28H,13-22H2,1-4H3,(H,35,44)(H2,36,37,43)/t28-/m0/s1
InChIKeyOMDTUWQSZUKEII-NDEPHWFRSA-N
XLogP3.93
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
CID 170169887
tert-butyl N-[4-[2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 42884587
tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
CID 175843419
tert-butyl N-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 46558468
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729807
tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate
CID 51949196
dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
CID 82581311
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate (CID 169232159) is methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)[C@@H]2COCCN2C(=O)Cc2ccc(NC(=O)Nc3ccc(CNC(=O)OC(C)(C)C)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate?
The InChIKey is OMDTUWQSZUKEII-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45N5O8/c1-34(2,3)47-33(44)35-21-25-7-11-27(12-8-25)37-32(43)36-26-9-5-23(6-10-26)19-29(40)39-17-18-46-22-28(39)31(42)38-15-13-24(14-16-38)20-30(41)45-4/h5-12,24,28H,13-22H2,1-4H3,(H,35,44)(H2,36,37,43)/t28-/m0/s1.
What are the key properties of methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate?
methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate has a molecular weight of 651.76 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 169232159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).