(2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid

C49H78N6O9 — CID 126595891

About (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 126595891) has the molecular formula C49H78N6O9 and a molecular weight of 895.20 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 126595891
• Molecular Formula: C49H78N6O9
• Molecular Weight: 895.20 g/mol
• Exact Mass: 894.58
• IUPAC Name: (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C49H78N6O9/c1-14-32(6)43(54(10)48(59)41(30(2)3)52-47(58)42(31(4)5)53(9)29-36-22-24-50-25-23-36)39(62-11)28-40(56)55-26-18-21-38(55)45(64-13)33(7)44(63-12)34(8)46(57)51-37(49(60)61)27-35-19-16-15-17-20-35/h15-17,19-20,22-25,30-34,37-39,41-45H,14,18,21,26-29H2,1-13H3,(H,51,57)(H,52,58)(H,60,61)/t32-,33-,34+,37-,38-,39+,41-,42-,43-,44-,45+/m0/s1
• InChIKey: XQMPJVOEPASKTR-OJHJDRAMSA-N
• XLogP: 5.06
• TPSA: 179.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.20
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid (CID 126595891) is (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)Cc1ccncc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is XQMPJVOEPASKTR-OJHJDRAMSA-N. The full InChI is InChI=1S/C49H78N6O9/c1-14-32(6)43(54(10)48(59)41(30(2)3)52-47(58)42(31(4)5)53(9)29-36-22-24-50-25-23-36)39(62-11)28-40(56)55-26-18-21-38(55)45(64-13)33(7)44(63-12)34(8)46(57)51-37(49(60)61)27-35-19-16-15-17-20-35/h15-17,19-20,22-25,30-34,37-39,41-45H,14,18,21,26-29H2,1-13H3,(H,51,57)(H,52,58)(H,60,61)/t32-,33-,34+,37-,38-,39+,41-,42-,43-,44-,45+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 895.20 g/mol, XLogP of 5.06, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3S,4S,5R)-3,5-dimethoxy-5-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2,4-dimethylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 126595891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).