(2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one

C85H129N5O15 — CID 157349608

About (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one

(2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one (PubChem CID 157349608) has the molecular formula C85H129N5O15 and a molecular weight of 1460.99 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one.

Molecular Properties

• Compound Name: (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one
• PubChem CID: 157349608
• Molecular Formula: C85H129N5O15
• Molecular Weight: 1460.99 g/mol
• Exact Mass: 1459.95
• IUPAC Name: (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one
• SMILES: CC[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](C)[C@@H](O)c1ccccc1)OC)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C35H59N3O6.C31H41NO6.C19H29NO3/c1-11-23(5)31(37(8)35(42)27(12-2)22(3)4)29(43-9)21-30(39)38-20-16-19-28(38)33(44-10)24(6)34(41)36-25(7)32(40)26-17-14-13-15-18-26;1-7-20(4)30(27(37-6)17-28(33)34)32(5)31(36)25(19(2)3)16-29(35)38-18-26-23-14-10-8-12-21(23)22-13-9-11-15-24(22)26;1-13(18(22)15-8-5-4-6-9-15)12-17(21)14(2)19(23-3)16-10-7-11-20-16/h13-15,17-18,22-25,27-29,31-33,40H,11-12,16,19-21H2,1-10H3,(H,36,41);8-15,19-20,25-27,30H,7,16-18H2,1-6H3,(H,33,34);4-6,8-9,13-14,16,18-20,22H,7,10-12H2,1-3H3/t23-,24+,25+,27-,28-,29+,31-,32+,33+;20-,25-,27+,30-;13-,14-,16-,18+,19+/m000/s1
• InChIKey: BHJJREOPVCDDRP-FHTWYTKKSA-N
• XLogP: 12.91
• TPSA: 260.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.99
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one?

The IUPAC name of (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one (CID 157349608) is (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one.

What is the SMILES notation for (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one?

The canonical SMILES for (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one is CC[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](C)[C@@H](O)c1ccccc1)OC)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1.

What is the InChIKey of (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one?

The InChIKey is BHJJREOPVCDDRP-FHTWYTKKSA-N. The full InChI is InChI=1S/C35H59N3O6.C31H41NO6.C19H29NO3/c1-11-23(5)31(37(8)35(42)27(12-2)22(3)4)29(43-9)21-30(39)38-20-16-19-28(38)33(44-10)24(6)34(41)36-25(7)32(40)26-17-14-13-15-18-26;1-7-20(4)30(27(37-6)17-28(33)34)32(5)31(36)25(19(2)3)16-29(35)38-18-26-23-14-10-8-12-21(23)22-13-9-11-15-24(22)26;1-13(18(22)15-8-5-4-6-9-15)12-17(21)14(2)19(23-3)16-10-7-11-20-16/h13-15,17-18,22-25,27-29,31-33,40H,11-12,16,19-21H2,1-10H3,(H,36,41);8-15,19-20,25-27,30H,7,16-18H2,1-6H3,(H,33,34);4-6,8-9,13-14,16,18-20,22H,7,10-12H2,1-3H3/t23-,24+,25+,27-,28-,29+,31-,32+,33+;20-,25-,27+,30-;13-,14-,16-,18+,19+/m000/s1.

What are the key properties of (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one?

(2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one has a molecular weight of 1460.99 g/mol, XLogP of 12.91, 38 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one is sourced from PubChem (CID 157349608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).