6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide

C49H70N14O16 — CID 139587481

About 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide

6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide (PubChem CID 139587481) has the molecular formula C49H70N14O16 and a molecular weight of 1111.18 g/mol. Its IUPAC name is 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide
• PubChem CID: 139587481
• Molecular Formula: C49H70N14O16
• Molecular Weight: 1111.18 g/mol
• Exact Mass: 1110.51
• IUPAC Name: 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide
• SMILES: CC(O)C(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C=O)CC(N)=O)C(C)O
• InChI: InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)
• InChIKey: UDJYWZUEIHCKKJ-UHFFFAOYSA-N
• XLogP: -7.24
• TPSA: 503.93 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.18
LogP ≤ 5	-7.24
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide?

The IUPAC name of 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide (CID 139587481) is 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide.

What is the SMILES notation for 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide?

The canonical SMILES for 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide is CC(O)C(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C=O)CC(N)=O)C(C)O.

What is the InChIKey of 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide?

The InChIKey is UDJYWZUEIHCKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78).

What are the key properties of 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide?

6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 1111.18 g/mol, XLogP of -7.24, 34 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 139587481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).