(3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid

C52H77N5O15 — CID 159738852

About (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid

(3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid (PubChem CID 159738852) has the molecular formula C52H77N5O15 and a molecular weight of 1012.21 g/mol. Its IUPAC name is (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid.

Molecular Properties

• Compound Name: (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid
• PubChem CID: 159738852
• Molecular Formula: C52H77N5O15
• Molecular Weight: 1012.21 g/mol
• Exact Mass: 1011.54
• IUPAC Name: (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C52H77N5O15/c1-29(2)38(25-30(3)44(64)53-36(39(59)27-32(48(69)70)20-24-41(62)63)22-21-33(58)26-31(47(67)68)19-23-40(60)61)56(13)46(66)42(50(4,5)6)54-45(65)43(57(14)49(71)72-51(7,8)9)52(10,11)35-28-55(12)37-18-16-15-17-34(35)37/h15-18,25,28-29,31-32,36,38,42-43H,19-24,26-27H2,1-14H3,(H,53,64)(H,54,65)(H,60,61)(H,62,63)(H,67,68)(H,69,70)/b30-25+/t31-,32-,36+,38-,42-,43-/m1/s1
• InChIKey: NCEMDBHGIYEVPM-MRVBSMRFSA-N
• XLogP: 5.97
• TPSA: 296.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.21
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid?

The IUPAC name of (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid (CID 159738852) is (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid.

What is the SMILES notation for (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid?

The canonical SMILES for (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid?

The InChIKey is NCEMDBHGIYEVPM-MRVBSMRFSA-N. The full InChI is InChI=1S/C52H77N5O15/c1-29(2)38(25-30(3)44(64)53-36(39(59)27-32(48(69)70)20-24-41(62)63)22-21-33(58)26-31(47(67)68)19-23-40(60)61)56(13)46(66)42(50(4,5)6)54-45(65)43(57(14)49(71)72-51(7,8)9)52(10,11)35-28-55(12)37-18-16-15-17-34(35)37/h15-18,25,28-29,31-32,36,38,42-43H,19-24,26-27H2,1-14H3,(H,53,64)(H,54,65)(H,60,61)(H,62,63)(H,67,68)(H,69,70)/b30-25+/t31-,32-,36+,38-,42-,43-/m1/s1.

What are the key properties of (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid?

(3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid has a molecular weight of 1012.21 g/mol, XLogP of 5.97, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,11R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5,9-dioxotridecane-1,3,11,13-tetracarboxylic acid is sourced from PubChem (CID 159738852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).