[(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium

C37H62N7O7+ — CID 143138457

About [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium

[(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium (PubChem CID 143138457) has the molecular formula C37H62N7O7+ and a molecular weight of 716.95 g/mol. Its IUPAC name is [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium.

Molecular Properties

• Compound Name: [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium
• PubChem CID: 143138457
• Molecular Formula: C37H62N7O7+
• Molecular Weight: 716.95 g/mol
• Exact Mass: 716.47
• IUPAC Name: [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium
• SMILES: C/C=C(\C=C/[NH2+]O)C(=O)N[C@H](C(=O)NC(CCC)C(=O)N[C@H](CNC(CC)C(=O)N[C@H](C(=O)NCC)C(C)C)Cc1ccc(O)cc1)[C@@H](C)CC
• InChI: InChI=1S/C37H61N7O7/c1-9-14-30(42-37(50)32(24(8)10-2)44-33(46)26(11-3)19-20-40-51)35(48)41-27(21-25-15-17-28(45)18-16-25)22-39-29(12-4)34(47)43-31(23(6)7)36(49)38-13-5/h11,15-20,23-24,27,29-32,39-40,45,51H,9-10,12-14,21-22H2,1-8H3,(H,38,49)(H,41,48)(H,42,50)(H,43,47)(H,44,46)/p+1/b20-19-,26-11+/t24-,27-,29?,30?,31-,32-/m0/s1
• InChIKey: QNSXWNDNGFVPMN-FYSAEAEXSA-O
• XLogP: 1.29
• TPSA: 214.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.95
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium?

The IUPAC name of [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium (CID 143138457) is [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium.

What is the SMILES notation for [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium?

The canonical SMILES for [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium is C/C=C(\C=C/[NH2+]O)C(=O)N[C@H](C(=O)NC(CCC)C(=O)N[C@H](CNC(CC)C(=O)N[C@H](C(=O)NCC)C(C)C)Cc1ccc(O)cc1)[C@@H](C)CC.

What is the InChIKey of [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium?

The InChIKey is QNSXWNDNGFVPMN-FYSAEAEXSA-O. The full InChI is InChI=1S/C37H61N7O7/c1-9-14-30(42-37(50)32(24(8)10-2)44-33(46)26(11-3)19-20-40-51)35(48)41-27(21-25-15-17-28(45)18-16-25)22-39-29(12-4)34(47)43-31(23(6)7)36(49)38-13-5/h11,15-20,23-24,27,29-32,39-40,45,51H,9-10,12-14,21-22H2,1-8H3,(H,38,49)(H,41,48)(H,42,50)(H,43,47)(H,44,46)/p+1/b20-19-,26-11+/t24-,27-,29?,30?,31-,32-/m0/s1.

What are the key properties of [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium?

[(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium has a molecular weight of 716.95 g/mol, XLogP of 1.29, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium is sourced from PubChem (CID 143138457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).