1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid

C55H90N8O15S — CID 118932183

About 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid

1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid (PubChem CID 118932183) has the molecular formula C55H90N8O15S and a molecular weight of 1135.43 g/mol. Its IUPAC name is 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 118932183
• Molecular Formula: C55H90N8O15S
• Molecular Weight: 1135.43 g/mol
• Exact Mass: 1134.62
• IUPAC Name: 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)NCCOCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C55H90N8O15S/c1-13-35(6)48(61(10)53(69)46(33(2)3)58-52(68)47(34(4)5)60(8)9)43(75-11)32-45(65)63-26-14-15-42(63)49(76-12)36(7)50(66)57-41(51(67)59-79(73,74)40-20-21-40)31-37-16-18-39(19-17-37)78-55(72)56-25-30-77-29-24-44(64)62-27-22-38(23-28-62)54(70)71/h16-19,33-36,38,40-43,46-49H,13-15,20-32H2,1-12H3,(H,56,72)(H,57,66)(H,58,68)(H,59,67)(H,70,71)/t35-,36+,41-,42-,43+,46-,47-,48-,49+/m0/s1
• InChIKey: JFIOAPKRZRETDY-ZAESVLCMSA-N
• XLogP: 2.79
• TPSA: 288.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.43
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid (CID 118932183) is 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)NCCOCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is JFIOAPKRZRETDY-ZAESVLCMSA-N. The full InChI is InChI=1S/C55H90N8O15S/c1-13-35(6)48(61(10)53(69)46(33(2)3)58-52(68)47(34(4)5)60(8)9)43(75-11)32-45(65)63-26-14-15-42(63)49(76-12)36(7)50(66)57-41(51(67)59-79(73,74)40-20-21-40)31-37-16-18-39(19-17-37)78-55(72)56-25-30-77-29-24-44(64)62-27-22-38(23-28-62)54(70)71/h16-19,33-36,38,40-43,46-49H,13-15,20-32H2,1-12H3,(H,56,72)(H,57,66)(H,58,68)(H,59,67)(H,70,71)/t35-,36+,41-,42-,43+,46-,47-,48-,49+/m0/s1.

What are the key properties of 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid?

1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 1135.43 g/mol, XLogP of 2.79, 31 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]carbonylamino]ethoxy]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118932183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).