(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

C43H80N10O12 — CID 159617796

IUPAC(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
SMILESCCC(CC)C[C@@H]1[C@H](OC(=O)NCCOCCC(C)CCOCCNC(=O)O[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.CNC(C)=O
InChIInChI=1S/C40H73N9O11.C3H7NO/c1-7-24(8-2)19-26-29(48-37(41)42)20-27(35(51)52)33(26)59-39(55)45-13-17-57-15-11-22(5)12-16-58-18-14-46-40(56)60-34-28(36(53)54)21-30(49-38(43)44)31(34)32(47-23(6)50)25(9-3)10-4;1-3(5)4-2/h22,24-34H,7-21H2,1-6H3,(H,45,55)(H,46,56)(H,47,50)(H,51,52)(H,53,54)(H4,41,42,48)(H4,43,44,49);1-2H3,(H,4,5)/t22?,26-,27-,28-,29+,30+,31+,32+,33-,34+;/m0./s1
InChIKeyMNMRTTADZVHESS-HLGRQJIPSA-N
MW929.17 g/mol
LogP1.87
Rot. Bonds27

About (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

(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 (PubChem CID 159617796) has the molecular formula C43H80N10O12 and a molecular weight of 929.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159617796
Molecular FormulaC43H80N10O12
Molecular Weight929.17 g/mol
Exact Mass928.60
IUPAC Name(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
SMILESCCC(CC)C[C@@H]1[C@H](OC(=O)NCCOCCC(C)CCOCCNC(=O)O[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.CNC(C)=O
InChIInChI=1S/C40H73N9O11.C3H7NO/c1-7-24(8-2)19-26-29(48-37(41)42)20-27(35(51)52)33(26)59-39(55)45-13-17-57-15-11-22(5)12-16-58-18-14-46-40(56)60-34-28(36(53)54)21-30(49-38(43)44)31(34)32(47-23(6)50)25(9-3)10-4;1-3(5)4-2/h22,24-34H,7-21H2,1-6H3,(H,45,55)(H,46,56)(H,47,50)(H,51,52)(H,53,54)(H4,41,42,48)(H4,43,44,49);1-2H3,(H,4,5)/t22?,26-,27-,28-,29+,30+,31+,32+,33-,34+;/m0./s1
InChIKeyMNMRTTADZVHESS-HLGRQJIPSA-N
XLogP1.87
TPSA356.72 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.17
LogP ≤ 51.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 (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 with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
CID 160633337
(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
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[6-[[2-[[(2R)-5-[6-[[(1R,2S,3R)-2-[(1R)-1-acetamido-2-ethylbutyl]-3-(diaminomethylideneamino)cyclopentyl]oxycarbonylamino]hexylamino]-5-oxo-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]hexylcarbamoyloxy]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 167675834
(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,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid
CID 166676927
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
(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid
CID 166677140

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C[C@@H]1[C@H](OC(=O)NCCOCCC(C)CCOCCNC(=O)O[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.CNC(C)=O.
What is the InChIKey of (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?
The InChIKey is MNMRTTADZVHESS-HLGRQJIPSA-N. The full InChI is InChI=1S/C40H73N9O11.C3H7NO/c1-7-24(8-2)19-26-29(48-37(41)42)20-27(35(51)52)33(26)59-39(55)45-13-17-57-15-11-22(5)12-16-58-18-14-46-40(56)60-34-28(36(53)54)21-30(49-38(43)44)31(34)32(47-23(6)50)25(9-3)10-4;1-3(5)4-2/h22,24-34H,7-21H2,1-6H3,(H,45,55)(H,46,56)(H,47,50)(H,51,52)(H,53,54)(H4,41,42,48)(H4,43,44,49);1-2H3,(H,4,5)/t22?,26-,27-,28-,29+,30+,31+,32+,33-,34+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 929.17 g/mol, XLogP of 1.87, 27 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159617796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).