(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide

C33H41N7O4 — CID 122193309

IUPAC(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)c1
InChIInChI=1S/C33H41N7O4/c34-19-8-7-16-26(32(43)40-29(31(37)42)24-13-5-2-6-14-24)39-33(44)27(21-23-12-9-15-25(20-23)30(35)36)38-28(41)18-17-22-10-3-1-4-11-22/h1-6,9-15,20,26-27,29H,7-8,16-19,21,34H2,(H3,35,36)(H2,37,42)(H,38,41)(H,39,44)(H,40,43)/t26-,27-,29-/m0/s1
InChIKeyQKEFKWHTFPMDGY-YCVJPRETSA-N
MW599.74 g/mol
LogP1.59
Rot. Bonds17

About (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide (PubChem CID 122193309) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
PubChem CID122193309
Molecular FormulaC33H41N7O4
Molecular Weight599.74 g/mol
Exact Mass599.32
IUPAC Name(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)c1
InChIInChI=1S/C33H41N7O4/c34-19-8-7-16-26(32(43)40-29(31(37)42)24-13-5-2-6-14-24)39-33(44)27(21-23-12-9-15-25(20-23)30(35)36)38-28(41)18-17-22-10-3-1-4-11-22/h1-6,9-15,20,26-27,29H,7-8,16-19,21,34H2,(H3,35,36)(H2,37,42)(H,38,41)(H,39,44)(H,40,43)/t26-,27-,29-/m0/s1
InChIKeyQKEFKWHTFPMDGY-YCVJPRETSA-N
XLogP1.59
TPSA206.28 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 51.59
H-Bond Donors ≤ 57
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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Related Compounds

(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193308
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide
CID 122193301
(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide
CID 127040818
N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 122193295
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 94514836
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
(2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide
CID 11534977
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide (CID 122193309) is (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide is [H]/N=C(\N)c1cccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)c1.
What is the InChIKey of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?
The InChIKey is QKEFKWHTFPMDGY-YCVJPRETSA-N. The full InChI is InChI=1S/C33H41N7O4/c34-19-8-7-16-26(32(43)40-29(31(37)42)24-13-5-2-6-14-24)39-33(44)27(21-23-12-9-15-25(20-23)30(35)36)38-28(41)18-17-22-10-3-1-4-11-22/h1-6,9-15,20,26-27,29H,7-8,16-19,21,34H2,(H3,35,36)(H2,37,42)(H,38,41)(H,39,44)(H,40,43)/t26-,27-,29-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide has a molecular weight of 599.74 g/mol, XLogP of 1.59, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide is sourced from PubChem (CID 122193309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).