(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C39H59N7O13 — CID 174358539

About (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 174358539) has the molecular formula C39H59N7O13 and a molecular weight of 833.94 g/mol. Its IUPAC name is (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 174358539
• Molecular Formula: C39H59N7O13
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.42
• IUPAC Name: (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CCC(CC(C)N1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(C)C
• InChI: InChI=1S/C39H59N7O13/c1-5-25(15-23(4)46-33(53)13-14-34(46)54)37(57)45-26(11-12-30(50)41-18-28(48)35(55)36(56)29(49)21-47)38(58)43-20-32(52)44-27(16-24-9-7-6-8-10-24)39(59)42-19-31(51)40-17-22(2)3/h6-10,13-14,22-23,25-29,35-36,47-49,55-56H,5,11-12,15-21H2,1-4H3,(H,40,51)(H,41,50)(H,42,59)(H,43,58)(H,44,52)(H,45,57)/t23?,25?,26-,27-,28-,29+,35+,36+/m0/s1
• InChIKey: VMLXTESOBALOBV-CBAPORCHSA-N
• XLogP: -3.73
• TPSA: 313.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 174358539) is (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CCC(CC(C)N1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(C)C.

What is the InChIKey of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is VMLXTESOBALOBV-CBAPORCHSA-N. The full InChI is InChI=1S/C39H59N7O13/c1-5-25(15-23(4)46-33(53)13-14-34(46)54)37(57)45-26(11-12-30(50)41-18-28(48)35(55)36(56)29(49)21-47)38(58)43-20-32(52)44-27(16-24-9-7-6-8-10-24)39(59)42-19-31(51)40-17-22(2)3/h6-10,13-14,22-23,25-29,35-36,47-49,55-56H,5,11-12,15-21H2,1-4H3,(H,40,51)(H,41,50)(H,42,59)(H,43,58)(H,44,52)(H,45,57)/t23?,25?,26-,27-,28-,29+,35+,36+/m0/s1.

What are the key properties of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 833.94 g/mol, XLogP of -3.73, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 174358539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).