tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C48H70N12O11 — CID 172971476

IUPACtert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCNC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)CN2C(=O)C(NC)CN(C)c3ccccc32)CC1.CNC1CN(C)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
InChIInChI=1S/C31H48N8O6.C17H22N4O5/c1-31(2,3)45-27(41)15-22(17-35-37-30(44)34-16-20-11-13-21(14-12-20)28(42)33-5)36-26(40)19-39-25-10-8-7-9-24(25)38(6)18-23(32-4)29(39)43;1-18-12-8-20(2)13-5-3-4-6-14(13)21(17(12)26)9-15(23)19-11(10-22)7-16(24)25/h7-10,17,20-23,32H,11-16,18-19H2,1-6H3,(H,33,42)(H,36,40)(H2,34,37,44);3-6,10-12,18H,7-9H2,1-2H3,(H,19,23)(H,24,25)/b35-17+;/t20?,21?,22-,23?;11-,12?/m00/s1
InChIKeyJWWHRXKKSWCIRL-GTFWNTLBSA-N
MW991.16 g/mol
LogP0.33
Rot. Bonds18

About tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 172971476) has the molecular formula C48H70N12O11 and a molecular weight of 991.16 g/mol. Its IUPAC name is tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Nametert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID172971476
Molecular FormulaC48H70N12O11
Molecular Weight991.16 g/mol
Exact Mass990.53
IUPAC Nametert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCNC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)CN2C(=O)C(NC)CN(C)c3ccccc32)CC1.CNC1CN(C)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
InChIInChI=1S/C31H48N8O6.C17H22N4O5/c1-31(2,3)45-27(41)15-22(17-35-37-30(44)34-16-20-11-13-21(14-12-20)28(42)33-5)36-26(40)19-39-25-10-8-7-9-24(25)38(6)18-23(32-4)29(39)43;1-18-12-8-20(2)13-5-3-4-6-14(13)21(17(12)26)9-15(23)19-11(10-22)7-16(24)25/h7-10,17,20-23,32H,11-16,18-19H2,1-6H3,(H,33,42)(H,36,40)(H2,34,37,44);3-6,10-12,18H,7-9H2,1-2H3,(H,19,23)(H,24,25)/b35-17+;/t20?,21?,22-,23?;11-,12?/m00/s1
InChIKeyJWWHRXKKSWCIRL-GTFWNTLBSA-N
XLogP0.33
TPSA292.62 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.16
LogP ≤ 50.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate
CID 59947366
(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947604
(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902481
(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
CID 87137056
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947680
3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 22954730
(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate
CID 90957309
3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465663
(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902590
actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902589
3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59121019
3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 172971476) is tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CNC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)CN2C(=O)C(NC)CN(C)c3ccccc32)CC1.CNC1CN(C)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O.
What is the InChIKey of tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is JWWHRXKKSWCIRL-GTFWNTLBSA-N. The full InChI is InChI=1S/C31H48N8O6.C17H22N4O5/c1-31(2,3)45-27(41)15-22(17-35-37-30(44)34-16-20-11-13-21(14-12-20)28(42)33-5)36-26(40)19-39-25-10-8-7-9-24(25)38(6)18-23(32-4)29(39)43;1-18-12-8-20(2)13-5-3-4-6-14(13)21(17(12)26)9-15(23)19-11(10-22)7-16(24)25/h7-10,17,20-23,32H,11-16,18-19H2,1-6H3,(H,33,42)(H,36,40)(H2,34,37,44);3-6,10-12,18H,7-9H2,1-2H3,(H,19,23)(H,24,25)/b35-17+;/t20?,21?,22-,23?;11-,12?/m00/s1.
What are the key properties of tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 991.16 g/mol, XLogP of 0.33, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4E)-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]butanoate;(3S)-3-[[2-[1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 172971476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).