(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide

C75H109N23O17 — CID 177095846

About (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 177095846) has the molecular formula C75H109N23O17 and a molecular weight of 1604.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide
• PubChem CID: 177095846
• Molecular Formula: C75H109N23O17
• Molecular Weight: 1604.84 g/mol
• Exact Mass: 1603.84
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCC(c4nnc5n4CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCON)C5)CC3)c21
• InChI: InChI=1S/C75H109N23O17/c1-10-97-56(36-45(5)90-97)71(106)86-74-84-52-38-50(65(77)101)40-58(109-9)63(52)95(74)19-12-13-20-96-64-53(85-75(96)87-72(107)57-37-46(6)91-98(57)11-2)39-51(66(78)102)41-59(64)114-25-14-18-92-21-15-49(16-22-92)67-89-88-61-43-93(23-24-94(61)67)73(108)55(35-44(3)4)83-70(105)54(42-60(76)99)82-69(104)48(8)81-68(103)47(7)80-62(100)17-26-110-27-28-111-29-30-112-31-32-113-33-34-115-79/h36-41,44,47-49,54-55H,10-35,42-43,79H2,1-9H3,(H2,76,99)(H2,77,101)(H2,78,102)(H,80,100)(H,81,103)(H,82,104)(H,83,105)(H,84,86,106)(H,85,87,107)/t47-,48-,54-,55-/m0/s1
• InChIKey: NMBZVXJNALVPHP-GCMQJGEWSA-N
• XLogP: 1.46
• TPSA: 520.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 47
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.84
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide (CID 177095846) is (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCC(c4nnc5n4CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCON)C5)CC3)c21.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide?

The InChIKey is NMBZVXJNALVPHP-GCMQJGEWSA-N. The full InChI is InChI=1S/C75H109N23O17/c1-10-97-56(36-45(5)90-97)71(106)86-74-84-52-38-50(65(77)101)40-58(109-9)63(52)95(74)19-12-13-20-96-64-53(85-75(96)87-72(107)57-37-46(6)91-98(57)11-2)39-51(66(78)102)41-59(64)114-25-14-18-92-21-15-49(16-22-92)67-89-88-61-43-93(23-24-94(61)67)73(108)55(35-44(3)4)83-70(105)54(42-60(76)99)82-69(104)48(8)81-68(103)47(7)80-62(100)17-26-110-27-28-111-29-30-112-31-32-113-33-34-115-79/h36-41,44,47-49,54-55H,10-35,42-43,79H2,1-9H3,(H2,76,99)(H2,77,101)(H2,78,102)(H,80,100)(H,81,103)(H,82,104)(H,83,105)(H,84,86,106)(H,85,87,107)/t47-,48-,54-,55-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 1604.84 g/mol, XLogP of 1.46, 47 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[3-[1-[3-[6-carbamoyl-3-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 177095846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).