(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide

C93H120N24O16S4 — CID 161023898

IUPAC(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.NC(=O)CC[C@H](NC(=O)CCCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C34H46N10O5S.C30H37N7O5S.C29H37N7O6S2/c35-28(46)16-15-23(42-29(47)14-6-7-17-40-33(36)37)26(45)20-22(19-21-9-2-1-3-10-21)31(49)43-25(12-8-18-41-34(38)39)30(48)32-44-24-11-4-5-13-27(24)50-32;1-18(38)35-21(13-14-26(31)40)24(39)17-20(16-19-8-3-2-4-9-19)28(42)36-23(11-7-15-34-30(32)33)27(41)29-37-22-10-5-6-12-25(22)43-29;1-44(41,42)36-20(13-14-25(30)38)23(37)17-19(16-18-8-3-2-4-9-18)27(40)34-22(11-7-15-33-29(31)32)26(39)28-35-21-10-5-6-12-24(21)43-28/h1-5,9-11,13,22-23,25H,6-8,12,14-20H2,(H2,35,46)(H,42,47)(H,43,49)(H4,36,37,40)(H4,38,39,41);2-6,8-10,12,20-21,23H,7,11,13-17H2,1H3,(H2,31,40)(H,35,38)(H,36,42)(H4,32,33,34);2-6,8-10,12,19-20,22,36H,7,11,13-17H2,1H3,(H2,30,38)(H,34,40)(H4,31,32,33)/t22-,23+,25+;20-,21+,23+;19-,20+,22+/m111/s1
InChIKeyTYSRTUMIULPCMB-WVLOPHSFSA-N
MW1958.40 g/mol
LogP3.65
Rot. Bonds57

About (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide

(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide (PubChem CID 161023898) has the molecular formula C93H120N24O16S4 and a molecular weight of 1958.40 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide.

Molecular Properties

Compound Name(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
PubChem CID161023898
Molecular FormulaC93H120N24O16S4
Molecular Weight1958.40 g/mol
Exact Mass1956.82
IUPAC Name(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.NC(=O)CC[C@H](NC(=O)CCCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C34H46N10O5S.C30H37N7O5S.C29H37N7O6S2/c35-28(46)16-15-23(42-29(47)14-6-7-17-40-33(36)37)26(45)20-22(19-21-9-2-1-3-10-21)31(49)43-25(12-8-18-41-34(38)39)30(48)32-44-24-11-4-5-13-27(24)50-32;1-18(38)35-21(13-14-26(31)40)24(39)17-20(16-19-8-3-2-4-9-19)28(42)36-23(11-7-15-34-30(32)33)27(41)29-37-22-10-5-6-12-25(22)43-29;1-44(41,42)36-20(13-14-25(30)38)23(37)17-19(16-18-8-3-2-4-9-18)27(40)34-22(11-7-15-33-29(31)32)26(39)28-35-21-10-5-6-12-24(21)43-28/h1-5,9-11,13,22-23,25H,6-8,12,14-20H2,(H2,35,46)(H,42,47)(H,43,49)(H4,36,37,40)(H4,38,39,41);2-6,8-10,12,20-21,23H,7,11,13-17H2,1H3,(H2,31,40)(H,35,38)(H,36,42)(H4,32,33,34);2-6,8-10,12,19-20,22,36H,7,11,13-17H2,1H3,(H2,30,38)(H,34,40)(H4,31,32,33)/t22-,23+,25+;20-,21+,23+;19-,20+,22+/m111/s1
InChIKeyTYSRTUMIULPCMB-WVLOPHSFSA-N
XLogP3.65
TPSA719.63 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds57
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001958.40
LogP ≤ 53.65
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

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 (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide with MolForge

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
CID 159574053
(2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide
CID 161479813
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637
(2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide
CID 165062131
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 166903793
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
CID 155450091
(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
(2S)-2-[(2-acetamido-3-hydroxypropanoyl)amino]-6-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155450801

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?
The IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide (CID 161023898) is (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide.
What is the SMILES notation for (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?
The canonical SMILES for (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.NC(=O)CC[C@H](NC(=O)CCCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?
The InChIKey is TYSRTUMIULPCMB-WVLOPHSFSA-N. The full InChI is InChI=1S/C34H46N10O5S.C30H37N7O5S.C29H37N7O6S2/c35-28(46)16-15-23(42-29(47)14-6-7-17-40-33(36)37)26(45)20-22(19-21-9-2-1-3-10-21)31(49)43-25(12-8-18-41-34(38)39)30(48)32-44-24-11-4-5-13-27(24)50-32;1-18(38)35-21(13-14-26(31)40)24(39)17-20(16-19-8-3-2-4-9-19)28(42)36-23(11-7-15-34-30(32)33)27(41)29-37-22-10-5-6-12-25(22)43-29;1-44(41,42)36-20(13-14-25(30)38)23(37)17-19(16-18-8-3-2-4-9-18)27(40)34-22(11-7-15-33-29(31)32)26(39)28-35-21-10-5-6-12-24(21)43-28/h1-5,9-11,13,22-23,25H,6-8,12,14-20H2,(H2,35,46)(H,42,47)(H,43,49)(H4,36,37,40)(H4,38,39,41);2-6,8-10,12,20-21,23H,7,11,13-17H2,1H3,(H2,31,40)(H,35,38)(H,36,42)(H4,32,33,34);2-6,8-10,12,19-20,22,36H,7,11,13-17H2,1H3,(H2,30,38)(H,34,40)(H4,31,32,33)/t22-,23+,25+;20-,21+,23+;19-,20+,22+/m111/s1.
What are the key properties of (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?
(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide has a molecular weight of 1958.40 g/mol, XLogP of 3.65, 57 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide is sourced from PubChem (CID 161023898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).