(2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C33H43FN10O6 — CID 175024087

About (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175024087) has the molecular formula C33H43FN10O6 and a molecular weight of 694.77 g/mol. Its IUPAC name is (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175024087
• Molecular Formula: C33H43FN10O6
• Molecular Weight: 694.77 g/mol
• Exact Mass: 694.34
• IUPAC Name: (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(N)Cc1ccc(F)cc1
• InChI: InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t21-,23?,25?,26?,27+/m1/s1
• InChIKey: SGXPTOACEHQGHL-STIKDSDNSA-N
• XLogP: -1.99
• TPSA: 277.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 175024087) is (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(N)Cc1ccc(F)cc1.

What is the InChIKey of (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SGXPTOACEHQGHL-STIKDSDNSA-N. The full InChI is InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t21-,23?,25?,26?,27+/m1/s1.

What are the key properties of (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 694.77 g/mol, XLogP of -1.99, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175024087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).