(2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C40H67N5O7 — CID 140692591

About (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 140692591) has the molecular formula C40H67N5O7 and a molecular weight of 730.00 g/mol. Its IUPAC name is (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 140692591
• Molecular Formula: C40H67N5O7
• Molecular Weight: 730.00 g/mol
• Exact Mass: 729.50
• IUPAC Name: (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@@H](C1CCCC1)[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)C(C)C
• InChI: InChI=1S/C40H67N5O7/c1-24(2)33(41-7)39(49)43-34(25(3)4)40(50)44(8)35(28-17-14-15-18-28)31(51-9)23-32(46)45-22-16-21-30(45)37(52-10)26(5)38(48)42-27(6)36(47)29-19-12-11-13-20-29/h11-13,19-20,24-28,30-31,33-37,41,47H,14-18,21-23H2,1-10H3,(H,42,48)(H,43,49)/t26-,27-,30+,31-,33+,34?,35+,36-,37-/m1/s1
• InChIKey: BMNMQKLFYROATA-KXFMBJMNSA-N
• XLogP: 3.67
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.00
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 140692591) is (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)NC(C(=O)N(C)[C@@H](C1CCCC1)[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)C(C)C.

What is the InChIKey of (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is BMNMQKLFYROATA-KXFMBJMNSA-N. The full InChI is InChI=1S/C40H67N5O7/c1-24(2)33(41-7)39(49)43-34(25(3)4)40(50)44(8)35(28-17-14-15-18-28)31(51-9)23-32(46)45-22-16-21-30(45)37(52-10)26(5)38(48)42-27(6)36(47)29-19-12-11-13-20-29/h11-13,19-20,24-28,30-31,33-37,41,47H,14-18,21-23H2,1-10H3,(H,42,48)(H,43,49)/t26-,27-,30+,31-,33+,34?,35+,36-,37-/m1/s1.

What are the key properties of (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 730.00 g/mol, XLogP of 3.67, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 140692591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).