(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C42H78N8O8S2 — CID 158748588

IUPAC(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](SCCOCCCC(C)CCCOCCS[C@H]2[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]2C(=O)O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C42H78N8O8S2/c1-8-27(9-2)35(47-25(6)51)33-31(49-41(43)44)22-29(39(53)54)37(33)59-20-18-57-16-12-14-24(5)15-13-17-58-19-21-60-38-30(40(55)56)23-32(50-42(45)46)34(38)36(48-26(7)52)28(10-3)11-4/h24,27-38H,8-23H2,1-7H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)(H4,43,44,49)(H4,45,46,50)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1
InChIKeyINEKXEDYSMBSPX-ZVKQGCCQSA-N
MW887.27 g/mol
LogP4.03
Rot. Bonds30

About (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 158748588) has the molecular formula C42H78N8O8S2 and a molecular weight of 887.27 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID158748588
Molecular FormulaC42H78N8O8S2
Molecular Weight887.27 g/mol
Exact Mass886.54
IUPAC Name(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](SCCOCCCC(C)CCCOCCS[C@H]2[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]2C(=O)O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C42H78N8O8S2/c1-8-27(9-2)35(47-25(6)51)33-31(49-41(43)44)22-29(39(53)54)37(33)59-20-18-57-16-12-14-24(5)15-13-17-58-19-21-60-38-30(40(55)56)23-32(50-42(45)46)34(38)36(48-26(7)52)28(10-3)11-4/h24,27-38H,8-23H2,1-7H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)(H4,43,44,49)(H4,45,46,50)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1
InChIKeyINEKXEDYSMBSPX-ZVKQGCCQSA-N
XLogP4.03
TPSA280.06 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.27
LogP ≤ 54.03
H-Bond Donors ≤ 58
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 (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-aminoacetic acid
CID 24875852
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
CID 160633337
(1S,2S,3S,4R)-2-[2-[5-[2-[[(1S,2S,3R,5S)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]oxycarbonylamino]ethoxy]-3-methylpentoxy]ethylcarbamoyloxy]-4-(diaminomethylideneamino)-3-(2-ethylbutyl)cyclopentane-1-carboxylic acid;N-methylacetamide
CID 159617796
methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 73012103
ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 165178809
propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 165178810
(1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid
CID 166677159
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 24876130

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 158748588) is (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](SCCOCCCC(C)CCCOCCS[C@H]2[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]2C(=O)O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.
What is the InChIKey of (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is INEKXEDYSMBSPX-ZVKQGCCQSA-N. The full InChI is InChI=1S/C42H78N8O8S2/c1-8-27(9-2)35(47-25(6)51)33-31(49-41(43)44)22-29(39(53)54)37(33)59-20-18-57-16-12-14-24(5)15-13-17-58-19-21-60-38-30(40(55)56)23-32(50-42(45)46)34(38)36(48-26(7)52)28(10-3)11-4/h24,27-38H,8-23H2,1-7H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)(H4,43,44,49)(H4,45,46,50)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 887.27 g/mol, XLogP of 4.03, 30 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158748588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).