5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid

C38H46N8O8 — CID 159680008

IUPAC5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIInChI=1S/C38H46N8O8/c39-34(50)29(15-16-33(48)49)43-37(53)31(20-26-14-13-24-7-3-4-9-28(24)26)45-36(52)30(10-5-17-42-38(40)41)44-35(51)27(21-32(47)46-54)19-22-11-12-23-6-1-2-8-25(23)18-22/h1-4,6-9,11-12,14,18,27,29-31,54H,5,10,13,15-17,19-21H2,(H2,39,50)(H,43,53)(H,44,51)(H,45,52)(H,46,47)(H,48,49)(H4,40,41,42)/t27-,29?,30?,31+/m1/s1
InChIKeyMUXFCNRYUVNILP-LENVRHPRSA-N
MW742.83 g/mol
LogP0.78
Rot. Bonds20

About 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 159680008) has the molecular formula C38H46N8O8 and a molecular weight of 742.83 g/mol. Its IUPAC name is 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID159680008
Molecular FormulaC38H46N8O8
Molecular Weight742.83 g/mol
Exact Mass742.34
IUPAC Name5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIInChI=1S/C38H46N8O8/c39-34(50)29(15-16-33(48)49)43-37(53)31(20-26-14-13-24-7-3-4-9-28(24)26)45-36(52)30(10-5-17-42-38(40)41)44-35(51)27(21-32(47)46-54)19-22-11-12-23-6-1-2-8-25(23)18-22/h1-4,6-9,11-12,14,18,27,29-31,54H,5,10,13,15-17,19-21H2,(H2,39,50)(H,43,53)(H,44,51)(H,45,52)(H,46,47)(H,48,49)(H4,40,41,42)/t27-,29?,30?,31+/m1/s1
InChIKeyMUXFCNRYUVNILP-LENVRHPRSA-N
XLogP0.78
TPSA281.42 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 50.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 167996381
4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10056049
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide
CID 11685697
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid
CID 175747779
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 175883190
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide
CID 46882491
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 73347600
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18245704
(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 164626062
(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide
CID 10395274

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid (CID 159680008) is 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1.
What is the InChIKey of 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MUXFCNRYUVNILP-LENVRHPRSA-N. The full InChI is InChI=1S/C38H46N8O8/c39-34(50)29(15-16-33(48)49)43-37(53)31(20-26-14-13-24-7-3-4-9-28(24)26)45-36(52)30(10-5-17-42-38(40)41)44-35(51)27(21-32(47)46-54)19-22-11-12-23-6-1-2-8-25(23)18-22/h1-4,6-9,11-12,14,18,27,29-31,54H,5,10,13,15-17,19-21H2,(H2,39,50)(H,43,53)(H,44,51)(H,45,52)(H,46,47)(H,48,49)(H4,40,41,42)/t27-,29?,30?,31+/m1/s1.
What are the key properties of 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid?
5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 742.83 g/mol, XLogP of 0.78, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 159680008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).