(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C83H93N13O11 — CID 161449008

IUPAC(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](N)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1
InChIInChI=1S/C52H57N7O7.C31H36N6O4/c1-5-19-43(54-49(62)44(30-33(2)3)55-52(65)66-32-42-40-28-17-15-26-38(40)39-27-16-18-29-41(39)42)48(50(63)53-31-45(61)56-46(34(4)60)35-20-9-6-10-21-35)58-59-51(64)57-47(36-22-11-7-12-23-36)37-24-13-8-14-25-37;1-3-13-25(32)29(30(40)33-20-26(39)34-27(21(2)38)22-14-7-4-8-15-22)36-37-31(41)35-28(23-16-9-5-10-17-23)24-18-11-6-12-19-24/h6-18,20-29,33,42-44,46-47H,5,19,30-32H2,1-4H3,(H,53,63)(H,54,62)(H,55,65)(H,56,61)(H2,57,59,64);4-12,14-19,25,27-28H,3,13,20,32H2,1-2H3,(H,33,40)(H,34,39)(H2,35,37,41)/t43-,44-,46+;25-,27+/m00/s1
InChIKeyWAGWHYKNQZXMDF-YZALNUFDSA-N
MW1448.74 g/mol
LogP10.35
Rot. Bonds33

About (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 161449008) has the molecular formula C83H93N13O11 and a molecular weight of 1448.74 g/mol. Its IUPAC name is (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID161449008
Molecular FormulaC83H93N13O11
Molecular Weight1448.74 g/mol
Exact Mass1447.71
IUPAC Name(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](N)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1
InChIInChI=1S/C52H57N7O7.C31H36N6O4/c1-5-19-43(54-49(62)44(30-33(2)3)55-52(65)66-32-42-40-28-17-15-26-38(40)39-27-16-18-29-41(39)42)48(50(63)53-31-45(61)56-46(34(4)60)35-20-9-6-10-21-35)58-59-51(64)57-47(36-22-11-7-12-23-36)37-24-13-8-14-25-37;1-3-13-25(32)29(30(40)33-20-26(39)34-27(21(2)38)22-14-7-4-8-15-22)36-37-31(41)35-28(23-16-9-5-10-17-23)24-18-11-6-12-19-24/h6-18,20-29,33,42-44,46-47H,5,19,30-32H2,1-4H3,(H,53,63)(H,54,62)(H,55,65)(H,56,61)(H2,57,59,64);4-12,14-19,25,27-28H,3,13,20,32H2,1-2H3,(H,33,40)(H,34,39)(H2,35,37,41)/t43-,44-,46+;25-,27+/m00/s1
InChIKeyWAGWHYKNQZXMDF-YZALNUFDSA-N
XLogP10.35
TPSA350.97 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.74
LogP ≤ 510.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 91082074
9H-fluoren-9-ylmethyl N-[5-(methylamino)-1-oxo-1-[(2-oxo-1-phenylpropyl)amino]pentan-2-yl]carbamate
CID 58413675
9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263317
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91359256
oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 148613629
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 161449008) is (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC[C@H](N)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is WAGWHYKNQZXMDF-YZALNUFDSA-N. The full InChI is InChI=1S/C52H57N7O7.C31H36N6O4/c1-5-19-43(54-49(62)44(30-33(2)3)55-52(65)66-32-42-40-28-17-15-26-38(40)39-27-16-18-29-41(39)42)48(50(63)53-31-45(61)56-46(34(4)60)35-20-9-6-10-21-35)58-59-51(64)57-47(36-22-11-7-12-23-36)37-24-13-8-14-25-37;1-3-13-25(32)29(30(40)33-20-26(39)34-27(21(2)38)22-14-7-4-8-15-22)36-37-31(41)35-28(23-16-9-5-10-17-23)24-18-11-6-12-19-24/h6-18,20-29,33,42-44,46-47H,5,19,30-32H2,1-4H3,(H,53,63)(H,54,62)(H,55,65)(H,56,61)(H2,57,59,64);4-12,14-19,25,27-28H,3,13,20,32H2,1-2H3,(H,33,40)(H,34,39)(H2,35,37,41)/t43-,44-,46+;25-,27+/m00/s1.
What are the key properties of (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1448.74 g/mol, XLogP of 10.35, 33 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 161449008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).