(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide

C44H73N9O8 — CID 168957771

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide (PubChem CID 168957771) has the molecular formula C44H73N9O8 and a molecular weight of 856.12 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 168957771
• Molecular Formula: C44H73N9O8
• Molecular Weight: 856.12 g/mol
• Exact Mass: 855.56
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide
• 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](CC#N)Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c1)OC)N(C)C(=O)[C@@H](NC(=O)CN(C)C)C(C)C
• InChI: InChI=1S/C44H73N9O8/c1-13-27(4)39(52(10)44(59)38(26(2)3)50-36(54)25-51(8)9)35(60-11)24-37(55)53-21-15-18-34(53)40(61-12)28(5)41(56)48-33(19-20-45)23-31-16-14-17-32(22-31)49-43(58)30(7)47-42(57)29(6)46/h14,16-17,22,26-30,33-35,38-40H,13,15,18-19,21,23-25,46H2,1-12H3,(H,47,57)(H,48,56)(H,49,58)(H,50,54)/t27-,28+,29-,30-,33+,34-,35+,38-,39-,40+/m0/s1
• InChIKey: HGAATXSFBAALEO-FHFKSZJSSA-N
• XLogP: 2.04
• TPSA: 228.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.12
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide (CID 168957771) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide 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](CC#N)Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c1)OC)N(C)C(=O)[C@@H](NC(=O)CN(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide?

The InChIKey is HGAATXSFBAALEO-FHFKSZJSSA-N. The full InChI is InChI=1S/C44H73N9O8/c1-13-27(4)39(52(10)44(59)38(26(2)3)50-36(54)25-51(8)9)35(60-11)24-37(55)53-21-15-18-34(53)40(61-12)28(5)41(56)48-33(19-20-45)23-31-16-14-17-32(22-31)49-43(58)30(7)47-42(57)29(6)46/h14,16-17,22,26-30,33-35,38-40H,13,15,18-19,21,23-25,46H2,1-12H3,(H,47,57)(H,48,56)(H,49,58)(H,50,54)/t27-,28+,29-,30-,33+,34-,35+,38-,39-,40+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide has a molecular weight of 856.12 g/mol, XLogP of 2.04, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 168957771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).