(2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide

C125H200N16O39 — CID 167695986

About (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide

(2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide (PubChem CID 167695986) has the molecular formula C125H200N16O39 and a molecular weight of 2551.05 g/mol. Its IUPAC name is (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide
• PubChem CID: 167695986
• Molecular Formula: C125H200N16O39
• Molecular Weight: 2551.05 g/mol
• Exact Mass: 2549.42
• IUPAC Name: (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide
• SMILES: CC(=O)NCCCCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCCCCCCC(=O)c1cc(OCC(=O)CCCNC(=O)CCCCOC2O[C@@H](C)[C@H](O)C(O)[C@@H]2O)cc(-c2cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)c2)c1
• InChI: InChI=1S/C66H101N3O25.C59H99N13O14/c1-5-6-7-8-9-22-51(73)44-30-42(31-48(34-44)89-36-47(72)19-14-24-67-52(74)23-10-11-27-86-64-61(83)58(80)55(77)39(2)92-64)43-32-49(90-37-53(75)68-25-12-17-45(70)20-15-28-87-65-62(84)59(81)56(78)40(3)93-65)35-50(33-43)91-38-54(76)69-26-13-18-46(71)21-16-29-88-66-63(85)60(82)57(79)41(4)94-66;1-34(2)28-48-59(86)71-47(19-25-64)58(85)70-46(18-24-63)52(79)32-41(35(3)73)56(83)66-27-20-39(54(81)68-44(16-22-61)50(77)31-40(55(82)72-48)29-38-12-8-6-9-13-38)30-49(76)45(17-23-62)69-57(84)42(36(4)74)33-51(78)43(15-21-60)67-53(80)14-10-7-11-26-65-37(5)75/h30-35,39-41,55-66,77-85H,5-29,36-38H2,1-4H3,(H,67,74)(H,68,75)(H,69,76);6,8-9,12-13,34-36,39-48,73-74H,7,10-11,14-33,60-64H2,1-5H3,(H,65,75)(H,66,83)(H,67,80)(H,68,81)(H,69,84)(H,70,85)(H,71,86)(H,72,82)/t39-,40-,41-,55-,56-,57-,58?,59?,60?,61-,62-,63-,64?,65?,66?;35-,36-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+/m01/s1
• InChIKey: XQVZNGLZWMYFRY-RAOJRHBGSA-N
• XLogP: -1.10
• TPSA: 892.36 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 44
• Rotatable Bonds: 76
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.05
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

The IUPAC name of (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide (CID 167695986) is (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide.

What is the SMILES notation for (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

The canonical SMILES for (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide is CC(=O)NCCCCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCCCCCCC(=O)c1cc(OCC(=O)CCCNC(=O)CCCCOC2O[C@@H](C)[C@H](O)C(O)[C@@H]2O)cc(-c2cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)c2)c1.

What is the InChIKey of (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

The InChIKey is XQVZNGLZWMYFRY-RAOJRHBGSA-N. The full InChI is InChI=1S/C66H101N3O25.C59H99N13O14/c1-5-6-7-8-9-22-51(73)44-30-42(31-48(34-44)89-36-47(72)19-14-24-67-52(74)23-10-11-27-86-64-61(83)58(80)55(77)39(2)92-64)43-32-49(90-37-53(75)68-25-12-17-45(70)20-15-28-87-65-62(84)59(81)56(78)40(3)93-65)35-50(33-43)91-38-54(76)69-26-13-18-46(71)21-16-29-88-66-63(85)60(82)57(79)41(4)94-66;1-34(2)28-48-59(86)71-47(19-25-64)58(85)70-46(18-24-63)52(79)32-41(35(3)73)56(83)66-27-20-39(54(81)68-44(16-22-61)50(77)31-40(55(82)72-48)29-38-12-8-6-9-13-38)30-49(76)45(17-23-62)69-57(84)42(36(4)74)33-51(78)43(15-21-60)67-53(80)14-10-7-11-26-65-37(5)75/h30-35,39-41,55-66,77-85H,5-29,36-38H2,1-4H3,(H,67,74)(H,68,75)(H,69,76);6,8-9,12-13,34-36,39-48,73-74H,7,10-11,14-33,60-64H2,1-5H3,(H,65,75)(H,66,83)(H,67,80)(H,68,81)(H,69,84)(H,70,85)(H,71,86)(H,72,82)/t39-,40-,41-,55-,56-,57-,58?,59?,60?,61-,62-,63-,64?,65?,66?;35-,36-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+/m01/s1.

What are the key properties of (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

(2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide has a molecular weight of 2551.05 g/mol, XLogP of -1.10, 76 rotatable bonds, 27 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 167695986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).