diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate

C36H56N10O9 — CID 135536091

About diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate

diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate (PubChem CID 135536091) has the molecular formula C36H56N10O9 and a molecular weight of 772.90 g/mol. Its IUPAC name is diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate.

Molecular Properties

• Compound Name: diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate
• PubChem CID: 135536091
• Molecular Formula: C36H56N10O9
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.42
• IUPAC Name: diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate
• SMILES: CC(=O)[O-].CC[C@H](C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)C=[N+]=[N-])[C@@H](C)CC
• InChI: InChI=1S/C34H52N10O7.C2H4O2/c1-5-21(3)27(42-29(46)25(14-10-16-38-33(35)36)41-34(50)51-20-23-12-8-7-9-13-23)31(48)43-28(22(4)6-2)32(49)44-17-11-15-26(44)30(47)39-18-24(45)19-40-37;1-2(3)4/h7-9,12-13,19,21-22,25-28H,5-6,10-11,14-18,20H2,1-4H3,(H,39,47)(H,41,50)(H,42,46)(H,43,48)(H4,35,36,38);1H3,(H,3,4)/t21-,22-,25-,26-,27-,28-;/m0./s1
• InChIKey: RUULBCVBPVDNPW-ITMFLCOBSA-N
• XLogP: -2.79
• TPSA: 305.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate?

The IUPAC name of diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate (CID 135536091) is diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate.

What is the SMILES notation for diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate?

The canonical SMILES for diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate is CC(=O)[O-].CC[C@H](C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)C=[N+]=[N-])[C@@H](C)CC.

What is the InChIKey of diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate?

The InChIKey is RUULBCVBPVDNPW-ITMFLCOBSA-N. The full InChI is InChI=1S/C34H52N10O7.C2H4O2/c1-5-21(3)27(42-29(46)25(14-10-16-38-33(35)36)41-34(50)51-20-23-12-8-7-9-13-23)31(48)43-28(22(4)6-2)32(49)44-17-11-15-26(44)30(47)39-18-24(45)19-40-37;1-2(3)4/h7-9,12-13,19,21-22,25-28H,5-6,10-11,14-18,20H2,1-4H3,(H,39,47)(H,41,50)(H,42,46)(H,43,48)(H4,35,36,38);1H3,(H,3,4)/t21-,22-,25-,26-,27-,28-;/m0./s1.

What are the key properties of diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate?

diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate has a molecular weight of 772.90 g/mol, XLogP of -2.79, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate is sourced from PubChem (CID 135536091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).