1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide

C78H129N13O13 — CID 146429213

About 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide (PubChem CID 146429213) has the molecular formula C78H129N13O13 and a molecular weight of 1456.97 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide
• PubChem CID: 146429213
• Molecular Formula: C78H129N13O13
• Molecular Weight: 1456.97 g/mol
• Exact Mass: 1455.98
• IUPAC Name: 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide
• SMILES: CCCCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC(CC)CC)CC2)C(C)C)cc1)OC)C(C)C)C(C)C
• InChI: InChI=1S/C78H129N13O13/c1-18-22-26-42-87(13)68(51(9)10)75(99)86-67(50(7)8)77(101)89(15)69(52(11)19-2)62(103-16)47-65(94)91-43-28-32-61(91)70(104-17)53(12)71(95)84-60(46-54-29-24-23-25-30-54)76(100)88(14)48-55-33-35-58(36-34-55)82-73(97)59(31-27-41-80-78(79)102)83-74(98)66(49(5)6)85-63(92)37-38-64(93)90-44-39-56(40-45-90)72(96)81-57(20-3)21-4/h23-25,29-30,33-36,49-53,56-57,59-62,66-70H,18-22,26-28,31-32,37-48H2,1-17H3,(H,81,96)(H,82,97)(H,83,98)(H,84,95)(H,85,92)(H,86,99)(H3,79,80,102)/t52-,53+,59-,60-,61-,62+,66-,67-,68-,69-,70+/m0/s1
• InChIKey: UFFWOGMHQGNRBX-RYPVNYJXSA-N
• XLogP: 6.92
• TPSA: 332.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.97
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide (CID 146429213) is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide is CCCCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC(CC)CC)CC2)C(C)C)cc1)OC)C(C)C)C(C)C.

What is the InChIKey of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide?

The InChIKey is UFFWOGMHQGNRBX-RYPVNYJXSA-N. The full InChI is InChI=1S/C78H129N13O13/c1-18-22-26-42-87(13)68(51(9)10)75(99)86-67(50(7)8)77(101)89(15)69(52(11)19-2)62(103-16)47-65(94)91-43-28-32-61(91)70(104-17)53(12)71(95)84-60(46-54-29-24-23-25-30-54)76(100)88(14)48-55-33-35-58(36-34-55)82-73(97)59(31-27-41-80-78(79)102)83-74(98)66(49(5)6)85-63(92)37-38-64(93)90-44-39-56(40-45-90)72(96)81-57(20-3)21-4/h23-25,29-30,33-36,49-53,56-57,59-62,66-70H,18-22,26-28,31-32,37-48H2,1-17H3,(H,81,96)(H,82,97)(H,83,98)(H,84,95)(H,85,92)(H,86,99)(H3,79,80,102)/t52-,53+,59-,60-,61-,62+,66-,67-,68-,69-,70+/m0/s1.

What are the key properties of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide?

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide has a molecular weight of 1456.97 g/mol, XLogP of 6.92, 44 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-pentan-3-ylpiperidine-4-carboxamide is sourced from PubChem (CID 146429213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).