benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate

C43H47N5O6 — CID 11849329

IUPACbenzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
SMILESN/C(=N\C(=O)OCc1ccccc1)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)OCc3ccccc3)C3CCCCC3)Cc3ccccc3C2)cc1
InChIInChI=1S/C43H47N5O6/c44-39(47-42(52)54-29-32-14-6-2-7-15-32)34-22-20-30(21-23-34)26-46-41(51)43(24-35-18-10-11-19-36(35)25-43)48-40(50)38(33-16-8-3-9-17-33)45-27-37(49)53-28-31-12-4-1-5-13-31/h1-2,4-7,10-15,18-23,33,38,45H,3,8-9,16-17,24-29H2,(H,46,51)(H,48,50)(H2,44,47,52)/t38-/m1/s1
InChIKeyZOWGHBGXFJGJJD-KXQOOQHDSA-N
MW729.88 g/mol
LogP5.28
Rot. Bonds14

About benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate

benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate (PubChem CID 11849329) has the molecular formula C43H47N5O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
PubChem CID11849329
Molecular FormulaC43H47N5O6
Molecular Weight729.88 g/mol
Exact Mass729.35
IUPAC Namebenzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
SMILESN/C(=N\C(=O)OCc1ccccc1)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)OCc3ccccc3)C3CCCCC3)Cc3ccccc3C2)cc1
InChIInChI=1S/C43H47N5O6/c44-39(47-42(52)54-29-32-14-6-2-7-15-32)34-22-20-30(21-23-34)26-46-41(51)43(24-35-18-10-11-19-36(35)25-43)48-40(50)38(33-16-8-3-9-17-33)45-27-37(49)53-28-31-12-4-1-5-13-31/h1-2,4-7,10-15,18-23,33,38,45H,3,8-9,16-17,24-29H2,(H,46,51)(H,48,50)(H2,44,47,52)/t38-/m1/s1
InChIKeyZOWGHBGXFJGJJD-KXQOOQHDSA-N
XLogP5.28
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate with MolForge

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Related Compounds

2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 173168243
2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 10256095
2-[[(1R)-2-[[2-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 69426591
1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
CID 69427499
benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159773774
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
CID 23698505
2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride
CID 69430666
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451769

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate?
The IUPAC name of benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate (CID 11849329) is benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate is N/C(=N\C(=O)OCc1ccccc1)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)OCc3ccccc3)C3CCCCC3)Cc3ccccc3C2)cc1.
What is the InChIKey of benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate?
The InChIKey is ZOWGHBGXFJGJJD-KXQOOQHDSA-N. The full InChI is InChI=1S/C43H47N5O6/c44-39(47-42(52)54-29-32-14-6-2-7-15-32)34-22-20-30(21-23-34)26-46-41(51)43(24-35-18-10-11-19-36(35)25-43)48-40(50)38(33-16-8-3-9-17-33)45-27-37(49)53-28-31-12-4-1-5-13-31/h1-2,4-7,10-15,18-23,33,38,45H,3,8-9,16-17,24-29H2,(H,46,51)(H,48,50)(H2,44,47,52)/t38-/m1/s1.
What are the key properties of benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate?
benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate has a molecular weight of 729.88 g/mol, XLogP of 5.28, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate is sourced from PubChem (CID 11849329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).