(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

C62H114N14O16 — CID 167675834

About (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

(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 (PubChem CID 167675834) has the molecular formula C62H114N14O16 and a molecular weight of 1311.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167675834
• Molecular Formula: C62H114N14O16
• Molecular Weight: 1311.68 g/mol
• Exact Mass: 1310.85
• IUPAC Name: (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
• SMILES: CCCOCCOCCOCCOCCC(=O)N[C@H](CCC(=O)NCCCCCCNC(=O)O[C@@H]1CC[C@@H](N=C(N)N)[C@@H]1[C@H](NC(C)=O)C(CC)CC)C(=O)NCC(=O)NCCCCCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]1C(=O)O
• InChI: InChI=1S/C62H114N14O16/c1-8-30-87-32-34-89-36-37-90-35-33-88-31-25-50(80)74-46(22-24-49(79)67-26-17-13-15-19-28-69-61(85)91-48-23-21-45(75-59(63)64)52(48)54(72-40(6)77)42(9-2)10-3)57(82)71-39-51(81)68-27-18-14-16-20-29-70-62(86)92-56-44(58(83)84)38-47(76-60(65)66)53(56)55(73-41(7)78)43(11-4)12-5/h42-48,52-56H,8-39H2,1-7H3,(H,67,79)(H,68,81)(H,69,85)(H,70,86)(H,71,82)(H,72,77)(H,73,78)(H,74,80)(H,83,84)(H4,63,64,75)(H4,65,66,76)/t44-,45+,46+,47+,48+,52-,53+,54+,55+,56+/m0/s1
• InChIKey: AEOHCRGIEMXXJO-PAJSIQLLSA-N
• XLogP: 2.07
• TPSA: 454.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 50
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.68
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCOCCOCCOCCOCCC(=O)N[C@H](CCC(=O)NCCCCCCNC(=O)O[C@@H]1CC[C@@H](N=C(N)N)[C@@H]1[C@H](NC(C)=O)C(CC)CC)C(=O)NCC(=O)NCCCCCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]1C(=O)O.

What is the InChIKey of (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?

The InChIKey is AEOHCRGIEMXXJO-PAJSIQLLSA-N. The full InChI is InChI=1S/C62H114N14O16/c1-8-30-87-32-34-89-36-37-90-35-33-88-31-25-50(80)74-46(22-24-49(79)67-26-17-13-15-19-28-69-61(85)91-48-23-21-45(75-59(63)64)52(48)54(72-40(6)77)42(9-2)10-3)57(82)71-39-51(81)68-27-18-14-16-20-29-70-62(86)92-56-44(58(83)84)38-47(76-60(65)66)53(56)55(73-41(7)78)43(11-4)12-5/h42-48,52-56H,8-39H2,1-7H3,(H,67,79)(H,68,81)(H,69,85)(H,70,86)(H,71,82)(H,72,77)(H,73,78)(H,74,80)(H,83,84)(H4,63,64,75)(H4,65,66,76)/t44-,45+,46+,47+,48+,52-,53+,54+,55+,56+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1311.68 g/mol, XLogP of 2.07, 50 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167675834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).