(2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide

C78H131N13O13 — CID 146563358

About (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 146563358) has the molecular formula C78H131N13O13 and a molecular weight of 1458.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide
• PubChem CID: 146563358
• Molecular Formula: C78H131N13O13
• Molecular Weight: 1458.98 g/mol
• Exact Mass: 1458.00
• IUPAC Name: (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide
• SMILES: CCCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCCN(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)C(C(=O)N[C@@H](CC(N)=O)C(=O)N1CCCCC1)C(C)C)C(=O)C(NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)[C@H](C)CC(C)C)[C@@H](C)O
• InChI: InChI=1S/C78H131N13O13/c1-21-22-36-91(78(103)68(56(13)92)83-72(97)63(44-53(8)9)87(18)74(99)59(42-51(4)5)80-71(96)64(45-57-32-26-23-27-33-57)85(16)55(12)41-50(2)3)48-67(94)86(17)62(43-52(6)7)70(95)82-61(49-104-40-39-84(14)15)75(100)88(19)65(46-58-34-28-24-29-35-58)77(102)89(20)69(54(10)11)73(98)81-60(47-66(79)93)76(101)90-37-30-25-31-38-90/h23-24,26-29,32-35,50-56,59-65,68-69,92H,21-22,25,30-31,36-49H2,1-20H3,(H2,79,93)(H,80,96)(H,81,98)(H,82,95)(H,83,97)/t55-,56-,59+,60+,61+,62+,63+,64+,65+,68?,69?/m1/s1
• InChIKey: MRLPKKAZANGRIR-JPQLEMIZSA-N
• XLogP: 4.72
• TPSA: 317.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.98
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
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 (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide (CID 146563358) is (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide is CCCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCCN(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)C(C(=O)N[C@@H](CC(N)=O)C(=O)N1CCCCC1)C(C)C)C(=O)C(NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)[C@H](C)CC(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide?

The InChIKey is MRLPKKAZANGRIR-JPQLEMIZSA-N. The full InChI is InChI=1S/C78H131N13O13/c1-21-22-36-91(78(103)68(56(13)92)83-72(97)63(44-53(8)9)87(18)74(99)59(42-51(4)5)80-71(96)64(45-57-32-26-23-27-33-57)85(16)55(12)41-50(2)3)48-67(94)86(17)62(43-52(6)7)70(95)82-61(49-104-40-39-84(14)15)75(100)88(19)65(46-58-34-28-24-29-35-58)77(102)89(20)69(54(10)11)73(98)81-60(47-66(79)93)76(101)90-37-30-25-31-38-90/h23-24,26-29,32-35,50-56,59-65,68-69,92H,21-22,25,30-31,36-49H2,1-20H3,(H2,79,93)(H,80,96)(H,81,98)(H,82,95)(H,83,97)/t55-,56-,59+,60+,61+,62+,63+,64+,65+,68?,69?/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide?

(2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 1458.98 g/mol, XLogP of 4.72, 45 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 146563358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).