1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid

C67H103N9O18S — CID 155297146

About 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid

1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid (PubChem CID 155297146) has the molecular formula C67H103N9O18S and a molecular weight of 1354.67 g/mol. Its IUPAC name is 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 155297146
• Molecular Formula: C67H103N9O18S
• Molecular Weight: 1354.67 g/mol
• Exact Mass: 1353.71
• IUPAC Name: 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]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](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCOCCOCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(C)C
• InChI: InChI=1S/C67H103N9O18S/c1-13-43(6)59(53(90-11)39-56(79)76-31-17-20-52(76)60(91-12)44(7)61(80)70-51(38-46-18-15-14-16-19-46)63(82)72-95(88,89)50-25-26-50)73(9)65(84)57(41(2)3)71-64(83)58(42(4)5)74(10)67(87)94-40-47-21-23-49(24-22-47)69-62(81)45(8)68-54(77)29-34-92-36-37-93-35-30-55(78)75-32-27-48(28-33-75)66(85)86/h14-16,18-19,21-24,41-45,48,50-53,57-60H,13,17,20,25-40H2,1-12H3,(H,68,77)(H,69,81)(H,70,80)(H,71,83)(H,72,82)(H,85,86)/t43-,44+,45-,51-,52-,53+,57-,58?,59-,60+/m0/s1
• InChIKey: BNGBNULMVMEQRR-QVVRPWQWSA-N
• XLogP: 4.26
• TPSA: 344.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid (CID 155297146) is 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]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](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCOCCOCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(C)C.

What is the InChIKey of 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is BNGBNULMVMEQRR-QVVRPWQWSA-N. The full InChI is InChI=1S/C67H103N9O18S/c1-13-43(6)59(53(90-11)39-56(79)76-31-17-20-52(76)60(91-12)44(7)61(80)70-51(38-46-18-15-14-16-19-46)63(82)72-95(88,89)50-25-26-50)73(9)65(84)57(41(2)3)71-64(83)58(42(4)5)74(10)67(87)94-40-47-21-23-49(24-22-47)69-62(81)45(8)68-54(77)29-34-92-36-37-93-35-30-55(78)75-32-27-48(28-33-75)66(85)86/h14-16,18-19,21-24,41-45,48,50-53,57-60H,13,17,20,25-40H2,1-12H3,(H,68,77)(H,69,81)(H,70,80)(H,71,83)(H,72,82)(H,85,86)/t43-,44+,45-,51-,52-,53+,57-,58?,59-,60+/m0/s1.

What are the key properties of 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 1354.67 g/mol, XLogP of 4.26, 38 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[3-[[(2S)-1-[4-[[[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155297146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).