2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C22H34N6O4 — CID 11963488

IUPAC2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIInChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1
InChIKeyXVBUQSSETBYPJB-KBXCAEBGSA-N
MW446.55 g/mol
LogP0.84
Rot. Bonds11

About 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 11963488) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID11963488
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIInChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1
InChIKeyXVBUQSSETBYPJB-KBXCAEBGSA-N
XLogP0.84
TPSA161.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 11963488) is 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1.
What is the InChIKey of 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is XVBUQSSETBYPJB-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1.
What are the key properties of 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 446.55 g/mol, XLogP of 0.84, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 11963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).