(2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

C41H76N16O8S — CID 148986101

IUPAC(2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
SMILES[H]/N=C(\N)CCCCC(NC(=O)[C@@H](C)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)[C@H](C)CSCNC(C)=O)C(N)=O
InChIInChI=1S/C41H76N16O8S/c1-23(18-31(59)25(3)21-66-22-54-26(4)58)36(63)55-29(13-9-17-53-41(49)50)33(61)20-27(10-7-15-51-39(45)46)38(65)56-28(12-8-16-52-40(47)48)32(60)19-24(2)37(64)57-30(35(44)62)11-5-6-14-34(42)43/h23-25,27-30H,5-22H2,1-4H3,(H3,42,43)(H2,44,62)(H,54,58)(H,55,63)(H,56,65)(H,57,64)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t23-,24-,25+,27-,28+,29+,30?/m0/s1
InChIKeyPWRVSFGTHRGIFP-GKFSXIFISA-N
MW953.23 g/mol
LogP-2.19
Rot. Bonds37

About (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

(2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (PubChem CID 148986101) has the molecular formula C41H76N16O8S and a molecular weight of 953.23 g/mol. Its IUPAC name is (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

Molecular Properties

Compound Name(2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
PubChem CID148986101
Molecular FormulaC41H76N16O8S
Molecular Weight953.23 g/mol
Exact Mass952.58
IUPAC Name(2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
SMILES[H]/N=C(\N)CCCCC(NC(=O)[C@@H](C)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)[C@H](C)CSCNC(C)=O)C(N)=O
InChIInChI=1S/C41H76N16O8S/c1-23(18-31(59)25(3)21-66-22-54-26(4)58)36(63)55-29(13-9-17-53-41(49)50)33(61)20-27(10-7-15-51-39(45)46)38(65)56-28(12-8-16-52-40(47)48)32(60)19-24(2)37(64)57-30(35(44)62)11-5-6-14-34(42)43/h23-25,27-30H,5-22H2,1-4H3,(H3,42,43)(H2,44,62)(H,54,58)(H,55,63)(H,56,65)(H,57,64)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t23-,24-,25+,27-,28+,29+,30?/m0/s1
InChIKeyPWRVSFGTHRGIFP-GKFSXIFISA-N
XLogP-2.19
TPSA453.77 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.23
LogP ≤ 5-2.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide with MolForge

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Related Compounds

(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
(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
(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
7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid
CID 158469913
(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane
CID 158614427
(3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 10557013
9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid
CID 160600195
5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
CID 162038502
(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
(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
CID 158843265
(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
CID 157378111
(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10508109

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?
The IUPAC name of (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (CID 148986101) is (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.
What is the SMILES notation for (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?
The canonical SMILES for (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is [H]/N=C(\N)CCCCC(NC(=O)[C@@H](C)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)[C@H](C)CSCNC(C)=O)C(N)=O.
What is the InChIKey of (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?
The InChIKey is PWRVSFGTHRGIFP-GKFSXIFISA-N. The full InChI is InChI=1S/C41H76N16O8S/c1-23(18-31(59)25(3)21-66-22-54-26(4)58)36(63)55-29(13-9-17-53-41(49)50)33(61)20-27(10-7-15-51-39(45)46)38(65)56-28(12-8-16-52-40(47)48)32(60)19-24(2)37(64)57-30(35(44)62)11-5-6-14-34(42)43/h23-25,27-30H,5-22H2,1-4H3,(H3,42,43)(H2,44,62)(H,54,58)(H,55,63)(H,56,65)(H,57,64)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t23-,24-,25+,27-,28+,29+,30?/m0/s1.
What are the key properties of (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?
(2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide has a molecular weight of 953.23 g/mol, XLogP of -2.19, 37 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[(2S,5S)-6-(acetamidomethylsulfanyl)-2,5-dimethyl-4-oxohexanoyl]amino]-N-[(4R,7S)-8-[(1,7-diamino-7-imino-1-oxoheptan-2-yl)amino]-1-(diaminomethylideneamino)-7-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is sourced from PubChem (CID 148986101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).