(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate

C40H47N5O12 — CID 10723981

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)C(=O)Oc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C40H47N5O12/c1-40(2,3)57-38(50)42-32(35(48)56-31-18-16-30(17-19-31)34(47)53-27-33(46)44-21-23-52-24-22-44)15-10-20-45(39(51)55-26-29-13-8-5-9-14-29)36(41)43-37(49)54-25-28-11-6-4-7-12-28/h4-9,11-14,16-19,32H,10,15,20-27H2,1-3H3,(H,42,50)(H2,41,43,49)/t32-/m0/s1
InChIKeyNBVSEESIMHSMPN-YTTGMZPUSA-N
MW789.84 g/mol
LogP4.57
Rot. Bonds14

About (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate

(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate (PubChem CID 10723981) has the molecular formula C40H47N5O12 and a molecular weight of 789.84 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate
PubChem CID10723981
Molecular FormulaC40H47N5O12
Molecular Weight789.84 g/mol
Exact Mass789.32
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)C(=O)Oc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C40H47N5O12/c1-40(2,3)57-38(50)42-32(35(48)56-31-18-16-30(17-19-31)34(47)53-27-33(46)44-21-23-52-24-22-44)15-10-20-45(39(51)55-26-29-13-8-5-9-14-29)36(41)43-37(49)54-25-28-11-6-4-7-12-28/h4-9,11-14,16-19,32H,10,15,20-27H2,1-3H3,(H,42,50)(H2,41,43,49)/t32-/m0/s1
InChIKeyNBVSEESIMHSMPN-YTTGMZPUSA-N
XLogP4.57
TPSA214.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.84
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 23519193
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135480420

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate (CID 10723981) is (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate is CC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)C(=O)Oc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate?
The InChIKey is NBVSEESIMHSMPN-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H47N5O12/c1-40(2,3)57-38(50)42-32(35(48)56-31-18-16-30(17-19-31)34(47)53-27-33(46)44-21-23-52-24-22-44)15-10-20-45(39(51)55-26-29-13-8-5-9-14-29)36(41)43-37(49)54-25-28-11-6-4-7-12-28/h4-9,11-14,16-19,32H,10,15,20-27H2,1-3H3,(H,42,50)(H2,41,43,49)/t32-/m0/s1.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate has a molecular weight of 789.84 g/mol, XLogP of 4.57, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate is sourced from PubChem (CID 10723981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).