(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

C20H26N6O2 — CID 146965466

IUPAC(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccccc2)cn1
InChIInChI=1S/C20H26N6O2/c1-13(19(27)25-12-15-8-10-17(18(22)23)24-11-15)26-20(28)16(21)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13,16H,7,9,12,21H2,1H3,(H3,22,23)(H,25,27)(H,26,28)/t13-,16+/m0/s1
InChIKeyALKGAXQNPLEBDJ-XJKSGUPXSA-N
MW382.47 g/mol
LogP0.45
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 146965466) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID146965466
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccccc2)cn1
InChIInChI=1S/C20H26N6O2/c1-13(19(27)25-12-15-8-10-17(18(22)23)24-11-15)26-20(28)16(21)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13,16H,7,9,12,21H2,1H3,(H3,22,23)(H,25,27)(H,26,28)/t13-,16+/m0/s1
InChIKeyALKGAXQNPLEBDJ-XJKSGUPXSA-N
XLogP0.45
TPSA146.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 146965466) is (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccccc2)cn1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is ALKGAXQNPLEBDJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13(19(27)25-12-15-8-10-17(18(22)23)24-11-15)26-20(28)16(21)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13,16H,7,9,12,21H2,1H3,(H3,22,23)(H,25,27)(H,26,28)/t13-,16+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 382.47 g/mol, XLogP of 0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 146965466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).