(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide

C41H70N6O8 — CID 71294705

About (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide (PubChem CID 71294705) has the molecular formula C41H70N6O8 and a molecular weight of 775.05 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 71294705
• Molecular Formula: C41H70N6O8
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.53
• IUPAC Name: (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)[C@@H](C)O)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C41H70N6O8/c1-13-26(6)36(46(10)35(25(4)5)41(53)45-40(52)33(42-9)24(2)3)31(54-11)22-32(49)47-21-17-20-30(47)37(55-12)27(7)38(50)44-34(28(8)48)39(51)43-23-29-18-15-14-16-19-29/h14-16,18-19,24-28,30-31,33-37,42,48H,13,17,20-23H2,1-12H3,(H,43,51)(H,44,50)(H,45,52,53)/t26-,27+,28+,30-,31+,33-,34-,35-,36-,37+/m0/s1
• InChIKey: VKQLCFASOOBEIL-ONLUKJEGSA-N
• XLogP: 2.47
• TPSA: 178.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide (CID 71294705) is (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)[C@@H](C)O)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is VKQLCFASOOBEIL-ONLUKJEGSA-N. The full InChI is InChI=1S/C41H70N6O8/c1-13-26(6)36(46(10)35(25(4)5)41(53)45-40(52)33(42-9)24(2)3)31(54-11)22-32(49)47-21-17-20-30(47)37(55-12)27(7)38(50)44-34(28(8)48)39(51)43-23-29-18-15-14-16-19-29/h14-16,18-19,24-28,30-31,33-37,42,48H,13,17,20-23H2,1-12H3,(H,43,51)(H,44,50)(H,45,52,53)/t26-,27+,28+,30-,31+,33-,34-,35-,36-,37+/m0/s1.

What are the key properties of (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 775.05 g/mol, XLogP of 2.47, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 71294705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).