benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate

C39H40Cl2N6O7 — CID 166070412

IUPACbenzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate
SMILESCN(CC(=O)NC[C@@H](C(=O)Nc1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)C(=O)c1cccc(/N=C(\N)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C39H40Cl2N6O7/c1-39(2,3)54-38(52)46-37(42)44-28-17-11-16-26(18-28)35(50)47(4)22-32(48)43-21-29(36(51)53-23-24-12-7-5-8-13-24)34(49)45-33-30(40)19-27(20-31(33)41)25-14-9-6-10-15-25/h5-20,29H,21-23H2,1-4H3,(H,43,48)(H,45,49)(H3,42,44,46,52)/t29-/m0/s1
InChIKeyODSLKAXKFWQEDW-LJAQVGFWSA-N
MW775.69 g/mol
LogP6.32
Rot. Bonds12

About benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate

benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate (PubChem CID 166070412) has the molecular formula C39H40Cl2N6O7 and a molecular weight of 775.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate
PubChem CID166070412
Molecular FormulaC39H40Cl2N6O7
Molecular Weight775.69 g/mol
Exact Mass774.23
IUPAC Namebenzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate
SMILESCN(CC(=O)NC[C@@H](C(=O)Nc1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)C(=O)c1cccc(/N=C(\N)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C39H40Cl2N6O7/c1-39(2,3)54-38(52)46-37(42)44-28-17-11-16-26(18-28)35(50)47(4)22-32(48)43-21-29(36(51)53-23-24-12-7-5-8-13-24)34(49)45-33-30(40)19-27(20-31(33)41)25-14-9-6-10-15-25/h5-20,29H,21-23H2,1-4H3,(H,43,48)(H,45,49)(H3,42,44,46,52)/t29-/m0/s1
InChIKeyODSLKAXKFWQEDW-LJAQVGFWSA-N
XLogP6.32
TPSA181.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.69
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate with MolForge

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Related Compounds

(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid
CID 157035775
benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
CID 156753661
(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156754578
(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 135872766
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741
[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135924267
benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 131719971
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
tert-butyl N-[3-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamoyl]phenyl]carbamate
CID 27784180
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate?
The IUPAC name of benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate (CID 166070412) is benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate.
What is the SMILES notation for benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate?
The canonical SMILES for benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate is CN(CC(=O)NC[C@@H](C(=O)Nc1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)C(=O)c1cccc(/N=C(\N)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate?
The InChIKey is ODSLKAXKFWQEDW-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H40Cl2N6O7/c1-39(2,3)54-38(52)46-37(42)44-28-17-11-16-26(18-28)35(50)47(4)22-32(48)43-21-29(36(51)53-23-24-12-7-5-8-13-24)34(49)45-33-30(40)19-27(20-31(33)41)25-14-9-6-10-15-25/h5-20,29H,21-23H2,1-4H3,(H,43,48)(H,45,49)(H3,42,44,46,52)/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate?
benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate has a molecular weight of 775.69 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate is sourced from PubChem (CID 166070412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).