(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide

C49H57N11O6 — CID 99647494

IUPAC(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43-/m1/s1
InChIKeyRSJAXPUYVJKAAA-RCDGGPPNSA-N
MW896.07 g/mol
LogP3.28
Rot. Bonds16

About (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide (PubChem CID 99647494) has the molecular formula C49H57N11O6 and a molecular weight of 896.07 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide
PubChem CID99647494
Molecular FormulaC49H57N11O6
Molecular Weight896.07 g/mol
Exact Mass895.45
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43-/m1/s1
InChIKeyRSJAXPUYVJKAAA-RCDGGPPNSA-N
XLogP3.28
TPSA224.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.07
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide (CID 99647494) is (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide is NC(N)=NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide?
The InChIKey is RSJAXPUYVJKAAA-RCDGGPPNSA-N. The full InChI is InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide has a molecular weight of 896.07 g/mol, XLogP of 3.28, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide is sourced from PubChem (CID 99647494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).