(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide

C42H49N9O4 — CID 54215662

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)N(CCCC1CCN(CC(=O)N2C(=O)c3ccccc3Nc3ncccc32)CC1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H49N9O4/c43-38(53)34(19-9-24-47-42(44)45)50(41(55)37(30-13-3-1-4-14-30)31-15-5-2-6-16-31)25-11-12-29-21-26-49(27-22-29)28-36(52)51-35-20-10-23-46-39(35)48-33-18-8-7-17-32(33)40(51)54/h1-8,10,13-18,20,23,29,34,37H,9,11-12,19,21-22,24-28H2,(H2,43,53)(H,46,48)(H4,44,45,47)/t34-/m0/s1
InChIKeyPYZVGOTUAAGJRU-UMSFTDKQSA-N
MW743.91 g/mol
LogP4.37
Rot. Bonds15

About (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide (PubChem CID 54215662) has the molecular formula C42H49N9O4 and a molecular weight of 743.91 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide
PubChem CID54215662
Molecular FormulaC42H49N9O4
Molecular Weight743.91 g/mol
Exact Mass743.39
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)N(CCCC1CCN(CC(=O)N2C(=O)c3ccccc3Nc3ncccc32)CC1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H49N9O4/c43-38(53)34(19-9-24-47-42(44)45)50(41(55)37(30-13-3-1-4-14-30)31-15-5-2-6-16-31)25-11-12-29-21-26-49(27-22-29)28-36(52)51-35-20-10-23-46-39(35)48-33-18-8-7-17-32(33)40(51)54/h1-8,10,13-18,20,23,29,34,37H,9,11-12,19,21-22,24-28H2,(H2,43,53)(H,46,48)(H4,44,45,47)/t34-/m0/s1
InChIKeyPYZVGOTUAAGJRU-UMSFTDKQSA-N
XLogP4.37
TPSA193.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.91
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide (CID 54215662) is (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide is NC(=O)[C@H](CCCN=C(N)N)N(CCCC1CCN(CC(=O)N2C(=O)c3ccccc3Nc3ncccc32)CC1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide?
The InChIKey is PYZVGOTUAAGJRU-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H49N9O4/c43-38(53)34(19-9-24-47-42(44)45)50(41(55)37(30-13-3-1-4-14-30)31-15-5-2-6-16-31)25-11-12-29-21-26-49(27-22-29)28-36(52)51-35-20-10-23-46-39(35)48-33-18-8-7-17-32(33)40(51)54/h1-8,10,13-18,20,23,29,34,37H,9,11-12,19,21-22,24-28H2,(H2,43,53)(H,46,48)(H4,44,45,47)/t34-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide?
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide has a molecular weight of 743.91 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[3-[1-[2-oxo-2-(6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepin-5-yl)ethyl]piperidin-4-yl]propyl]amino]pentanamide is sourced from PubChem (CID 54215662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).