(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C49H81N7O7 — CID 161082517

About (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 161082517) has the molecular formula C49H81N7O7 and a molecular weight of 880.23 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 161082517
• Molecular Formula: C49H81N7O7
• Molecular Weight: 880.23 g/mol
• Exact Mass: 879.62
• IUPAC Name: (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1cn(C(C)(C)C)nn1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C49H81N7O7/c1-16-33(6)45(54(13)48(61)38(31(2)3)27-41(58)44(32(4)5)53(11)12)42(62-14)28-43(59)55-24-20-23-39(55)46(63-15)34(7)40(57)26-36(25-35-21-18-17-19-22-35)47(60)50-29-37-30-56(52-51-37)49(8,9)10/h17-19,21-22,30-34,36,38-39,42,44-46H,16,20,23-29H2,1-15H3,(H,50,60)/t33-,34-,36+,38-,39-,42+,44-,45?,46+/m0/s1
• InChIKey: QRWPEYRMWZUFEG-DRNXQJJUSA-N
• XLogP: 6.21
• TPSA: 156.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.23
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 161082517) is (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1cn(C(C)(C)C)nn1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is QRWPEYRMWZUFEG-DRNXQJJUSA-N. The full InChI is InChI=1S/C49H81N7O7/c1-16-33(6)45(54(13)48(61)38(31(2)3)27-41(58)44(32(4)5)53(11)12)42(62-14)28-43(59)55-24-20-23-39(55)46(63-15)34(7)40(57)26-36(25-35-21-18-17-19-22-35)47(60)50-29-37-30-56(52-51-37)49(8,9)10/h17-19,21-22,30-34,36,38-39,42,44-46H,16,20,23-29H2,1-15H3,(H,50,60)/t33-,34-,36+,38-,39-,42+,44-,45?,46+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 880.23 g/mol, XLogP of 6.21, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 161082517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).