benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate

C33H45N5O7 — CID 173345929

IUPACbenzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H45N5O7/c1-32(2,3)44-30(41)36-28(34)38(31(42)45-33(4,5)6)25-17-19-37(20-18-25)29(40)35-26(21-23-13-9-7-10-14-23)27(39)43-22-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3,(H,35,40)(H2,34,36,41)/t26-/m0/s1
InChIKeyGTCFEHBMTWGEEK-SANMLTNESA-N
MW623.75 g/mol
LogP5.21
Rot. Bonds7

About benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 173345929) has the molecular formula C33H45N5O7 and a molecular weight of 623.75 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID173345929
Molecular FormulaC33H45N5O7
Molecular Weight623.75 g/mol
Exact Mass623.33
IUPAC Namebenzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H45N5O7/c1-32(2,3)44-30(41)36-28(34)38(31(42)45-33(4,5)6)25-17-19-37(20-18-25)29(40)35-26(21-23-13-9-7-10-14-23)27(39)43-22-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3,(H,35,40)(H2,34,36,41)/t26-/m0/s1
InChIKeyGTCFEHBMTWGEEK-SANMLTNESA-N
XLogP5.21
TPSA150.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
CID 54377577
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 54143989
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate (CID 173345929) is benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is GTCFEHBMTWGEEK-SANMLTNESA-N. The full InChI is InChI=1S/C33H45N5O7/c1-32(2,3)44-30(41)36-28(34)38(31(42)45-33(4,5)6)25-17-19-37(20-18-25)29(40)35-26(21-23-13-9-7-10-14-23)27(39)43-22-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3,(H,35,40)(H2,34,36,41)/t26-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 623.75 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 173345929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).