(2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide

C33H50N8O5 — CID 163459710

IUPAC(2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC1CCCC1)C(N)=O
InChIInChI=1S/C33H50N8O5/c1-19-10-25(42)11-20(2)26(19)13-23(15-29(43)27(34)8-5-9-39-33(36)37)32(46)41-28(16-24-17-38-18-40-24)30(44)14-22(31(35)45)12-21-6-3-4-7-21/h10-11,17-18,21-23,27-28,42H,3-9,12-16,34H2,1-2H3,(H2,35,45)(H,38,40)(H,41,46)(H4,36,37,39)/t22-,23-,27-,28+/m1/s1
InChIKeyBNNOIOXCQBGQOD-QOLHKJLGSA-N
MW638.81 g/mol
LogP1.60
Rot. Bonds19

About (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide

(2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide (PubChem CID 163459710) has the molecular formula C33H50N8O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide.

Molecular Properties

Compound Name(2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide
PubChem CID163459710
Molecular FormulaC33H50N8O5
Molecular Weight638.81 g/mol
Exact Mass638.39
IUPAC Name(2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC1CCCC1)C(N)=O
InChIInChI=1S/C33H50N8O5/c1-19-10-25(42)11-20(2)26(19)13-23(15-29(43)27(34)8-5-9-39-33(36)37)32(46)41-28(16-24-17-38-18-40-24)30(44)14-22(31(35)45)12-21-6-3-4-7-21/h10-11,17-18,21-23,27-28,42H,3-9,12-16,34H2,1-2H3,(H2,35,45)(H,38,40)(H,41,46)(H4,36,37,39)/t22-,23-,27-,28+/m1/s1
InChIKeyBNNOIOXCQBGQOD-QOLHKJLGSA-N
XLogP1.60
TPSA245.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 51.60
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

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 7408731
(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
CID 58537392
(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)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696302
3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18241777
4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18242575
(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
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18243741
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 145453844
2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18243068
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145454643
2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222350

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide?
The IUPAC name of (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide (CID 163459710) is (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide.
What is the SMILES notation for (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide?
The canonical SMILES for (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide is Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC1CCCC1)C(N)=O.
What is the InChIKey of (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide?
The InChIKey is BNNOIOXCQBGQOD-QOLHKJLGSA-N. The full InChI is InChI=1S/C33H50N8O5/c1-19-10-25(42)11-20(2)26(19)13-23(15-29(43)27(34)8-5-9-39-33(36)37)32(46)41-28(16-24-17-38-18-40-24)30(44)14-22(31(35)45)12-21-6-3-4-7-21/h10-11,17-18,21-23,27-28,42H,3-9,12-16,34H2,1-2H3,(H2,35,45)(H,38,40)(H,41,46)(H4,36,37,39)/t22-,23-,27-,28+/m1/s1.
What are the key properties of (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide?
(2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide has a molecular weight of 638.81 g/mol, XLogP of 1.60, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-amino-N-[(2S,5R)-6-amino-5-(cyclopentylmethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanamide is sourced from PubChem (CID 163459710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).