(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid

C68H112N10O16 — CID 155468061

About (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid

(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid (PubChem CID 155468061) has the molecular formula C68H112N10O16 and a molecular weight of 1325.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
• PubChem CID: 155468061
• Molecular Formula: C68H112N10O16
• Molecular Weight: 1325.70 g/mol
• Exact Mass: 1324.83
• IUPAC Name: (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCN1C(=O)CC(C)C1=O)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C68H112N10O16/c1-17-43(6)58(76(14)65(89)56(41(2)3)73-63(87)57(42(4)5)74(12)34-23-24-35-75(13)67(92)68(9,10)11)51(93-15)40-54(81)77-36-25-29-50(77)59(94-16)45(8)60(84)72-49(39-46-26-19-18-20-27-46)62(86)70-47(30-31-55(82)83)61(85)71-48(66(90)91)28-21-22-33-69-52(79)32-37-78-53(80)38-44(7)64(78)88/h18-20,26-27,41-45,47-51,56-59H,17,21-25,28-40H2,1-16H3,(H,69,79)(H,70,86)(H,71,85)(H,72,84)(H,73,87)(H,82,83)(H,90,91)/t43-,44?,45+,47-,48-,49?,50-,51+,56-,57-,58-,59+/m0/s1
• InChIKey: RURPMHPZBMZZGP-DPNQLQMVSA-N
• XLogP: 4.01
• TPSA: 340.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid (CID 155468061) is (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCN1C(=O)CC(C)C1=O)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(=O)C(C)(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid?

The InChIKey is RURPMHPZBMZZGP-DPNQLQMVSA-N. The full InChI is InChI=1S/C68H112N10O16/c1-17-43(6)58(76(14)65(89)56(41(2)3)73-63(87)57(42(4)5)74(12)34-23-24-35-75(13)67(92)68(9,10)11)51(93-15)40-54(81)77-36-25-29-50(77)59(94-16)45(8)60(84)72-49(39-46-26-19-18-20-27-46)62(86)70-47(30-31-55(82)83)61(85)71-48(66(90)91)28-21-22-33-69-52(79)32-37-78-53(80)38-44(7)64(78)88/h18-20,26-27,41-45,47-51,56-59H,17,21-25,28-40H2,1-16H3,(H,69,79)(H,70,86)(H,71,85)(H,72,84)(H,73,87)(H,82,83)(H,90,91)/t43-,44?,45+,47-,48-,49?,50-,51+,56-,57-,58-,59+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid?

(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid has a molecular weight of 1325.70 g/mol, XLogP of 4.01, 41 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[2,2-dimethylpropanoyl(methyl)amino]butyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-6-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 155468061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).