(2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C67H95N19O21S2 — CID 137444682

About (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

(2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 137444682) has the molecular formula C67H95N19O21S2 and a molecular weight of 1566.74 g/mol. Its IUPAC name is (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 137444682
• Molecular Formula: C67H95N19O21S2
• Molecular Weight: 1566.74 g/mol
• Exact Mass: 1565.64
• IUPAC Name: (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=S)Nc1ccc(NC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C67H95N19O21S2/c1-40(87)84(105)34-10-2-6-30-69-50(88)25-27-53(91)85(106)35-11-3-7-31-70-51(89)26-28-54(92)86(107)36-12-4-8-32-71-66(108)76-43-18-20-44(21-19-43)77-67(109)72-33-9-5-13-47(63(101)102)80-61(99)49(37-56(95)96)81-60(98)46(23-29-55(93)94)78-52(90)24-22-48(64(103)104)79-59(97)41-14-16-42(17-15-41)73-38-45-39-74-58-57(75-45)62(100)83-65(68)82-58/h14-21,39,46-49,73,105-107H,2-13,22-38H2,1H3,(H,69,88)(H,70,89)(H,78,90)(H,79,97)(H,80,99)(H,81,98)(H,93,94)(H,95,96)(H,101,102)(H,103,104)(H2,71,76,108)(H2,72,77,109)(H3,68,74,82,83,100)/t46-,47-,48-,49-/m0/s1
• InChIKey: SDXOQBHICZJTNO-HVRJTYTESA-N
• XLogP: 1.17
• TPSA: 603.12 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.74
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 137444682) is (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=S)Nc1ccc(NC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The InChIKey is SDXOQBHICZJTNO-HVRJTYTESA-N. The full InChI is InChI=1S/C67H95N19O21S2/c1-40(87)84(105)34-10-2-6-30-69-50(88)25-27-53(91)85(106)35-11-3-7-31-70-51(89)26-28-54(92)86(107)36-12-4-8-32-71-66(108)76-43-18-20-44(21-19-43)77-67(109)72-33-9-5-13-47(63(101)102)80-61(99)49(37-56(95)96)81-60(98)46(23-29-55(93)94)78-52(90)24-22-48(64(103)104)79-59(97)41-14-16-42(17-15-41)73-38-45-39-74-58-57(75-45)62(100)83-65(68)82-58/h14-21,39,46-49,73,105-107H,2-13,22-38H2,1H3,(H,69,88)(H,70,89)(H,78,90)(H,79,97)(H,80,99)(H,81,98)(H,93,94)(H,95,96)(H,101,102)(H,103,104)(H2,71,76,108)(H2,72,77,109)(H3,68,74,82,83,100)/t46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

(2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 1566.74 g/mol, XLogP of 1.17, 51 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylcarbamothioylamino]phenyl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 137444682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).