(2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide

C33H41FN10O6 — CID 10349698

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

(2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 10349698) has the molecular formula C33H41FN10O6 and a molecular weight of 692.75 g/mol. Its IUPAC name is (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 10349698
• Molecular Formula: C33H41FN10O6
• Molecular Weight: 692.75 g/mol
• Exact Mass: 692.32
• IUPAC Name: (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C=CCN1C(=O)C(N)Cc1ccc(O)c(F)c1
• InChI: InChI=1S/C33H41FN10O6/c34-21-13-18(9-10-27(21)45)14-22(35)32(50)44-12-4-8-26(44)31(49)43-24(7-3-11-39-33(37)38)30(48)41-17-28(46)42-25(29(36)47)15-19-16-40-23-6-2-1-5-20(19)23/h1-2,4-6,8-10,13,16,22,24-26,40,45H,3,7,11-12,14-15,17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t22?,24-,25-,26-/m0/s1
• InChIKey: JNCWJIUYYZMBHV-FYEYIQNQSA-N
• XLogP: -1.48
• 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	692.75
LogP ≤ 5	-1.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide (CID 10349698) is (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C=CCN1C(=O)C(N)Cc1ccc(O)c(F)c1.

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

The InChIKey is JNCWJIUYYZMBHV-FYEYIQNQSA-N. The full InChI is InChI=1S/C33H41FN10O6/c34-21-13-18(9-10-27(21)45)14-22(35)32(50)44-12-4-8-26(44)31(49)43-24(7-3-11-39-33(37)38)30(48)41-17-28(46)42-25(29(36)47)15-19-16-40-23-6-2-1-5-20(19)23/h1-2,4-6,8-10,13,16,22,24-26,40,45H,3,7,11-12,14-15,17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t22?,24-,25-,26-/m0/s1.

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

(2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 692.75 g/mol, XLogP of -1.48, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 10349698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).