(2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate

C113H191N17O25 — CID 167674638

About (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate

(2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate (PubChem CID 167674638) has the molecular formula C113H191N17O25 and a molecular weight of 2187.86 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
• PubChem CID: 167674638
• Molecular Formula: C113H191N17O25
• Molecular Weight: 2187.86 g/mol
• Exact Mass: 2186.42
• IUPAC Name: (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
• 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](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CCNC(=O)C(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.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](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCNC(=O)C(C)(C)C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C59H99N9O14.C54H92N8O11/c1-17-37(6)50(67(14)55(75)48(35(2)3)65-54(74)49(36(4)5)66(12)13)44(80-15)34-47(71)68-31-21-25-43(68)51(81-16)38(7)52(72)64-42(33-40-23-19-18-20-24-40)53(73)60-29-22-32-82-57(78)39(8)62-45(69)27-26-41(56(76)77)63-46(70)28-30-61-58(79)59(9,10)11;1-17-35(6)46(61(14)51(68)44(33(2)3)59-50(67)45(34(4)5)60(12)13)41(71-15)32-43(64)62-29-21-25-40(62)47(72-16)36(7)48(65)58-39(31-38-23-19-18-20-24-38)49(66)55-27-22-30-73-52(69)37(8)57-42(63)26-28-56-53(70)54(9,10)11/h18-20,23-24,35-39,41-44,48-51H,17,21-22,25-34H2,1-16H3,(H,60,73)(H,61,79)(H,62,69)(H,63,70)(H,64,72)(H,65,74)(H,76,77);18-20,23-24,33-37,39-41,44-47H,17,21-22,25-32H2,1-16H3,(H,55,66)(H,56,70)(H,57,63)(H,58,65)(H,59,67)/t37-,38+,39-,41-,42-,43-,44+,48-,49-,50-,51+;35-,36+,37-,39-,40-,41+,44-,45-,46-,47+/m00/s1
• InChIKey: UQBMUDCAYFWUOS-WLEXRPAVSA-N
• XLogP: 6.29
• TPSA: 534.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 65
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.86
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate?

The IUPAC name of (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate (CID 167674638) is (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate.

What is the SMILES notation for (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate?

The canonical SMILES for (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate 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](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CCNC(=O)C(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.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](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCNC(=O)C(C)(C)C)C(=O)O)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)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate?

The InChIKey is UQBMUDCAYFWUOS-WLEXRPAVSA-N. The full InChI is InChI=1S/C59H99N9O14.C54H92N8O11/c1-17-37(6)50(67(14)55(75)48(35(2)3)65-54(74)49(36(4)5)66(12)13)44(80-15)34-47(71)68-31-21-25-43(68)51(81-16)38(7)52(72)64-42(33-40-23-19-18-20-24-40)53(73)60-29-22-32-82-57(78)39(8)62-45(69)27-26-41(56(76)77)63-46(70)28-30-61-58(79)59(9,10)11;1-17-35(6)46(61(14)51(68)44(33(2)3)59-50(67)45(34(4)5)60(12)13)41(71-15)32-43(64)62-29-21-25-40(62)47(72-16)36(7)48(65)58-39(31-38-23-19-18-20-24-38)49(66)55-27-22-30-73-52(69)37(8)57-42(63)26-28-56-53(70)54(9,10)11/h18-20,23-24,35-39,41-44,48-51H,17,21-22,25-34H2,1-16H3,(H,60,73)(H,61,79)(H,62,69)(H,63,70)(H,64,72)(H,65,74)(H,76,77);18-20,23-24,33-37,39-41,44-47H,17,21-22,25-32H2,1-16H3,(H,55,66)(H,56,70)(H,57,63)(H,58,65)(H,59,67)/t37-,38+,39-,41-,42-,43-,44+,48-,49-,50-,51+;35-,36+,37-,39-,40-,41+,44-,45-,46-,47+/m00/s1.

What are the key properties of (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate?

(2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate has a molecular weight of 2187.86 g/mol, XLogP of 6.29, 65 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[3-[[(2S)-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-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-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-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 167674638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).