(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide

C21H32N8O2 — CID 162655342

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1
InChIInChI=1S/C21H32N8O2/c22-17(2-1-8-26-21(23)24)20(31)27-16-5-11-29(12-6-16)19(30)7-13-28-10-4-15-3-9-25-14-18(15)28/h3-4,9-10,14,16-17H,1-2,5-8,11-13,22H2,(H,27,31)(H4,23,24,26)/t17-/m0/s1
InChIKeyXGBDFRYDWBIIFL-KRWDZBQOSA-N
MW428.54 g/mol
LogP-0.09
Rot. Bonds9

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide (PubChem CID 162655342) has the molecular formula C21H32N8O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide
PubChem CID162655342
Molecular FormulaC21H32N8O2
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1
InChIInChI=1S/C21H32N8O2/c22-17(2-1-8-26-21(23)24)20(31)27-16-5-11-29(12-6-16)19(30)7-13-28-10-4-15-3-9-25-14-18(15)28/h3-4,9-10,14,16-17H,1-2,5-8,11-13,22H2,(H,27,31)(H4,23,24,26)/t17-/m0/s1
InChIKeyXGBDFRYDWBIIFL-KRWDZBQOSA-N
XLogP-0.09
TPSA157.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide (CID 162655342) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide is NC(N)=NCCC[C@H](N)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide?
The InChIKey is XGBDFRYDWBIIFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N8O2/c22-17(2-1-8-26-21(23)24)20(31)27-16-5-11-29(12-6-16)19(30)7-13-28-10-4-15-3-9-25-14-18(15)28/h3-4,9-10,14,16-17H,1-2,5-8,11-13,22H2,(H,27,31)(H4,23,24,26)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide has a molecular weight of 428.54 g/mol, XLogP of -0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide is sourced from PubChem (CID 162655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).