(2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid

C51H94N8O13 — CID 134258027

About (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid

(2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 134258027) has the molecular formula C51H94N8O13 and a molecular weight of 1027.36 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 134258027
• Molecular Formula: C51H94N8O13
• Molecular Weight: 1027.36 g/mol
• Exact Mass: 1026.69
• IUPAC Name: (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
• 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)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CN)C(=O)O)[C@@H](C)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C51H94N8O13/c1-20-30(6)42(58(17)48(66)39(28(2)3)55-47(65)41(29(4)5)57(15)16)36(69-18)26-37(60)59-25-21-22-35(59)43(70-19)31(7)44(62)56-40(32(8)71-50(9,10)11)46(64)53-33(23-24-38(61)72-51(12,13)14)45(63)54-34(27-52)49(67)68/h28-36,39-43H,20-27,52H2,1-19H3,(H,53,64)(H,54,63)(H,55,65)(H,56,62)(H,67,68)/t30-,31+,32+,33-,34-,35-,36+,39-,40-,41-,42-,43+/m0/s1
• InChIKey: FMPBKXUTAFYOFL-CCPDFTKHSA-N
• XLogP: 2.46
• TPSA: 277.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.36
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid (CID 134258027) is (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid 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)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CN)C(=O)O)[C@@H](C)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is FMPBKXUTAFYOFL-CCPDFTKHSA-N. The full InChI is InChI=1S/C51H94N8O13/c1-20-30(6)42(58(17)48(66)39(28(2)3)55-47(65)41(29(4)5)57(15)16)36(69-18)26-37(60)59-25-21-22-35(59)43(70-19)31(7)44(62)56-40(32(8)71-50(9,10)11)46(64)53-33(23-24-38(61)72-51(12,13)14)45(63)54-34(27-52)49(67)68/h28-36,39-43H,20-27,52H2,1-19H3,(H,53,64)(H,54,63)(H,55,65)(H,56,62)(H,67,68)/t30-,31+,32+,33-,34-,35-,36+,39-,40-,41-,42-,43+/m0/s1.

What are the key properties of (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

(2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 1027.36 g/mol, XLogP of 2.46, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 134258027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).