(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide

C37H65N5O10 — CID 143918661

About (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide (PubChem CID 143918661) has the molecular formula C37H65N5O10 and a molecular weight of 739.95 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide
• PubChem CID: 143918661
• Molecular Formula: C37H65N5O10
• Molecular Weight: 739.95 g/mol
• Exact Mass: 739.47
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide
• SMILES: C=C1CC(C[C@H](O)C(=O)N[C@H](CC)OCO)O[C@H](C)[C@@H]1C.CCC1([C@H](O)C[C@H](O)CCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC1
• InChI: InChI=1S/C22H38N4O5.C15H27NO5/c1-2-22(12-13-22)18(28)15-16(27)9-6-4-3-5-7-11-19(29)26-17(20(30)31)10-8-14-25-21(23)24;1-5-14(20-8-17)16-15(19)13(18)7-12-6-9(2)10(3)11(4)21-12/h3,5,7,11,16-18,27-28H,2,4,6,8-10,12-15H2,1H3,(H,26,29)(H,30,31)(H4,23,24,25);10-14,17-18H,2,5-8H2,1,3-4H3,(H,16,19)/b5-3+,11-7+;/t16-,17+,18-;10-,11-,12?,13+,14+/m11/s1
• InChIKey: LGFRXWCLBGOLJD-RDEZZVDFSA-N
• XLogP: 2.12
• TPSA: 259.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.95
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide (CID 143918661) is (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide is C=C1CC(C[C@H](O)C(=O)N[C@H](CC)OCO)O[C@H](C)[C@@H]1C.CCC1([C@H](O)C[C@H](O)CCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide?

The InChIKey is LGFRXWCLBGOLJD-RDEZZVDFSA-N. The full InChI is InChI=1S/C22H38N4O5.C15H27NO5/c1-2-22(12-13-22)18(28)15-16(27)9-6-4-3-5-7-11-19(29)26-17(20(30)31)10-8-14-25-21(23)24;1-5-14(20-8-17)16-15(19)13(18)7-12-6-9(2)10(3)11(4)21-12/h3,5,7,11,16-18,27-28H,2,4,6,8-10,12-15H2,1H3,(H,26,29)(H,30,31)(H4,23,24,25);10-14,17-18H,2,5-8H2,1,3-4H3,(H,16,19)/b5-3+,11-7+;/t16-,17+,18-;10-,11-,12?,13+,14+/m11/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide?

(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide has a molecular weight of 739.95 g/mol, XLogP of 2.12, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide is sourced from PubChem (CID 143918661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).