(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide

C35H65N11O8 — CID 58538117

IUPAC(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide
SMILESCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
InChIInChI=1S/C35H65N11O8/c1-6-20(5)23(7-2)33(54)44-24(11-9-13-43-35(40)41)27(48)16-22(18-47)32(53)45-25(14-19(3)4)28(49)15-21(10-8-12-42-34(38)39)31(52)46-26(30(37)51)17-29(36)50/h19-26,47H,6-18H2,1-5H3,(H2,36,50)(H2,37,51)(H,44,54)(H,45,53)(H,46,52)(H4,38,39,42)(H4,40,41,43)/t20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyVOVTXFDCCHHDBP-KBRDRDRXSA-N
MW767.97 g/mol
LogP-1.83
Rot. Bonds29

About (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide

(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide (PubChem CID 58538117) has the molecular formula C35H65N11O8 and a molecular weight of 767.97 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide
PubChem CID58538117
Molecular FormulaC35H65N11O8
Molecular Weight767.97 g/mol
Exact Mass767.50
IUPAC Name(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide
SMILESCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
InChIInChI=1S/C35H65N11O8/c1-6-20(5)23(7-2)33(54)44-24(11-9-13-43-35(40)41)27(48)16-22(18-47)32(53)45-25(14-19(3)4)28(49)15-21(10-8-12-42-34(38)39)31(52)46-26(30(37)51)17-29(36)50/h19-26,47H,6-18H2,1-5H3,(H2,36,50)(H2,37,51)(H,44,54)(H,45,53)(H,46,52)(H4,38,39,42)(H4,40,41,43)/t20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyVOVTXFDCCHHDBP-KBRDRDRXSA-N
XLogP-1.83
TPSA356.65 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 5-1.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide with MolForge

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Related Compounds

bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide
CID 159631859
(2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
CID 161242143
(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid
CID 160723229
(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 58071031
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
CID 58071102
(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58528333
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 134825196
2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
CID 159401738
(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
CID 159036149
(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid
CID 58538151
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575
N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
CID 58538212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide (CID 58538117) is (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide is CC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide?
The InChIKey is VOVTXFDCCHHDBP-KBRDRDRXSA-N. The full InChI is InChI=1S/C35H65N11O8/c1-6-20(5)23(7-2)33(54)44-24(11-9-13-43-35(40)41)27(48)16-22(18-47)32(53)45-25(14-19(3)4)28(49)15-21(10-8-12-42-34(38)39)31(52)46-26(30(37)51)17-29(36)50/h19-26,47H,6-18H2,1-5H3,(H2,36,50)(H2,37,51)(H,44,54)(H,45,53)(H,46,52)(H4,38,39,42)(H4,40,41,43)/t20-,21+,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide?
(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide has a molecular weight of 767.97 g/mol, XLogP of -1.83, 29 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide is sourced from PubChem (CID 58538117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).