(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide

C34H51N7O5 — CID 159151673

IUPAC(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide
SMILES[2H][C@](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](N)CCCN=C(N)N)Cc1c(C)cc(O)cc1C)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C34H51N7O5/c1-21-15-26(42)16-22(2)27(21)18-25(20-30(43)28(36)11-8-14-40-34(38)39)33(46)41-29(12-6-7-13-35)31(44)19-24(32(37)45)17-23-9-4-3-5-10-23/h3-5,9-10,15-16,24-25,28-29,42H,6-8,11-14,17-20,35-36H2,1-2H3,(H2,37,45)(H,41,46)(H4,38,39,40)/t24-,25-,28-,29+/m1/s1/i24D
InChIKeyQQOYKUSYHZNRNP-XCEQOOLGSA-N
MW638.83 g/mol
LogP1.43
Rot. Bonds21

About (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide

(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide (PubChem CID 159151673) has the molecular formula C34H51N7O5 and a molecular weight of 638.83 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide.

Molecular Properties

Compound Name(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide
PubChem CID159151673
Molecular FormulaC34H51N7O5
Molecular Weight638.83 g/mol
Exact Mass638.40
IUPAC Name(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide
SMILES[2H][C@](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](N)CCCN=C(N)N)Cc1c(C)cc(O)cc1C)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C34H51N7O5/c1-21-15-26(42)16-22(2)27(21)18-25(20-30(43)28(36)11-8-14-40-34(38)39)33(46)41-29(12-6-7-13-35)31(44)19-24(32(37)45)17-23-9-4-3-5-10-23/h3-5,9-10,15-16,24-25,28-29,42H,6-8,11-14,17-20,35-36H2,1-2H3,(H2,37,45)(H,41,46)(H4,38,39,40)/t24-,25-,28-,29+/m1/s1/i24D
InChIKeyQQOYKUSYHZNRNP-XCEQOOLGSA-N
XLogP1.43
TPSA243.00 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 51.43
H-Bond Donors ≤ 57
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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Related Compounds

(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide
CID 163593825
(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide
CID 163682613
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696432
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 71695910
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696104
CID 161103044
CID 161103044
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
CID 71696169
acetic acid;6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
CID 171340758
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71695850
(2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide
CID 167070245
(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696625
(2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide
CID 163906831

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide?
The IUPAC name of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide (CID 159151673) is (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide.
What is the SMILES notation for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide?
The canonical SMILES for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide is [2H][C@](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](N)CCCN=C(N)N)Cc1c(C)cc(O)cc1C)(Cc1ccccc1)C(N)=O.
What is the InChIKey of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide?
The InChIKey is QQOYKUSYHZNRNP-XCEQOOLGSA-N. The full InChI is InChI=1S/C34H51N7O5/c1-21-15-26(42)16-22(2)27(21)18-25(20-30(43)28(36)11-8-14-40-34(38)39)33(46)41-29(12-6-7-13-35)31(44)19-24(32(37)45)17-23-9-4-3-5-10-23/h3-5,9-10,15-16,24-25,28-29,42H,6-8,11-14,17-20,35-36H2,1-2H3,(H2,37,45)(H,41,46)(H4,38,39,40)/t24-,25-,28-,29+/m1/s1/i24D.
What are the key properties of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide?
(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide has a molecular weight of 638.83 g/mol, XLogP of 1.43, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide is sourced from PubChem (CID 159151673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).