2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid

C49H70N14O21 — CID 152772056

About 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid

2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid (PubChem CID 152772056) has the molecular formula C49H70N14O21 and a molecular weight of 1191.18 g/mol. Its IUPAC name is 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid
• PubChem CID: 152772056
• Molecular Formula: C49H70N14O21
• Molecular Weight: 1191.18 g/mol
• Exact Mass: 1190.48
• IUPAC Name: 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid
• SMILES: CC(=O)N(O)CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C1CCNc2c(NC(=O)CC(O)C(N)=O)cc3cc(O)c(=O)cc-3n21)C(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CC(=O)O)NC1=O
• InChI: InChI=1S/C49H70N14O21/c1-22(53-48(81)32(21-65)60-49(82)33-10-12-51-41-29(54-38(71)19-37(70)40(50)74)15-25-16-35(68)36(69)18-34(25)63(33)41)42(75)55-27(8-5-13-61(83)23(2)66)44(77)56-26-7-4-11-52-43(76)31(20-64)59-46(79)28(9-6-14-62(84)24(3)67)57-47(80)30(17-39(72)73)58-45(26)78/h15-16,18,22,26-28,30-33,37,51,64-65,68,70,83-84H,4-14,17,19-21H2,1-3H3,(H2,50,74)(H,52,76)(H,53,81)(H,54,71)(H,55,75)(H,56,77)(H,57,80)(H,58,78)(H,59,79)(H,60,82)(H,72,73)
• InChIKey: DXIWPGCJWCJARG-UHFFFAOYSA-N
• XLogP: -6.99
• TPSA: 538.32 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.18
LogP ≤ 5	-6.99
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid (CID 152772056) is 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid is CC(=O)N(O)CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C1CCNc2c(NC(=O)CC(O)C(N)=O)cc3cc(O)c(=O)cc-3n21)C(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CC(=O)O)NC1=O.

What is the InChIKey of 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid?

The InChIKey is DXIWPGCJWCJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N14O21/c1-22(53-48(81)32(21-65)60-49(82)33-10-12-51-41-29(54-38(71)19-37(70)40(50)74)15-25-16-35(68)36(69)18-34(25)63(33)41)42(75)55-27(8-5-13-61(83)23(2)66)44(77)56-26-7-4-11-52-43(76)31(20-64)59-46(79)28(9-6-14-62(84)24(3)67)57-47(80)30(17-39(72)73)58-45(26)78/h15-16,18,22,26-28,30-33,37,51,64-65,68,70,83-84H,4-14,17,19-21H2,1-3H3,(H2,50,74)(H,52,76)(H,53,81)(H,54,71)(H,55,75)(H,56,77)(H,57,80)(H,58,78)(H,59,79)(H,60,82)(H,72,73).

What are the key properties of 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid?

2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid has a molecular weight of 1191.18 g/mol, XLogP of -6.99, 24 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 152772056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).