diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride

C28H42ClN5O7 — CID 158572545

About diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride

diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride (PubChem CID 158572545) has the molecular formula C28H42ClN5O7 and a molecular weight of 596.13 g/mol. Its IUPAC name is diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride.

Molecular Properties

• Compound Name: diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride
• PubChem CID: 158572545
• Molecular Formula: C28H42ClN5O7
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.28
• IUPAC Name: diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride
• SMILES: C=CCOc1ccc(C[C@H](NC(=O)OC)C(=O)C[C@@H](CCCC[NH+]=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OC)cc1.[Cl-]
• InChI: InChI=1S/C28H41N5O7.ClH/c1-5-9-22(26(36)38-3)32-25(35)20(10-7-8-15-31-27(29)30)18-24(34)23(33-28(37)39-4)17-19-11-13-21(14-12-19)40-16-6-2;/h5-6,11-14,20,22-23H,1-2,7-10,15-18H2,3-4H3,(H,32,35)(H,33,37)(H4,29,30,31);1H/t20-,22+,23+;/m1./s1
• InChIKey: XATWBKMJEDOUGR-LAHGGVGVSA-N
• XLogP: -3.14
• TPSA: 186.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride?

The IUPAC name of diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride (CID 158572545) is diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride.

What is the SMILES notation for diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride?

The canonical SMILES for diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride is C=CCOc1ccc(C[C@H](NC(=O)OC)C(=O)C[C@@H](CCCC[NH+]=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OC)cc1.[Cl-].

What is the InChIKey of diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride?

The InChIKey is XATWBKMJEDOUGR-LAHGGVGVSA-N. The full InChI is InChI=1S/C28H41N5O7.ClH/c1-5-9-22(26(36)38-3)32-25(35)20(10-7-8-15-31-27(29)30)18-24(34)23(33-28(37)39-4)17-19-11-13-21(14-12-19)40-16-6-2;/h5-6,11-14,20,22-23H,1-2,7-10,15-18H2,3-4H3,(H,32,35)(H,33,37)(H4,29,30,31);1H/t20-,22+,23+;/m1./s1.

What are the key properties of diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride?

diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride has a molecular weight of 596.13 g/mol, XLogP of -3.14, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride is sourced from PubChem (CID 158572545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).