(2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C59H87N11O15 — CID 154937806

About (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 154937806) has the molecular formula C59H87N11O15 and a molecular weight of 1190.41 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 154937806
• Molecular Formula: C59H87N11O15
• Molecular Weight: 1190.41 g/mol
• Exact Mass: 1189.64
• IUPAC Name: (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C59H87N11O15/c1-32(2)43(29-34(5)49(75)64-40(24-26-44(71)72)51(77)66-41(55(81)82)25-27-45(73)74)69(12)54(80)47(58(6,7)8)67-53(79)48(59(9,10)38-30-68(11)42-19-15-14-17-37(38)42)70(13)57(84)85-31-35-20-22-36(23-21-35)63-50(76)39(18-16-28-62-56(61)83)65-52(78)46(60)33(3)4/h14-15,17,19-23,29-30,32-33,39-41,43,46-48H,16,18,24-28,31,60H2,1-13H3,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,79)(H,71,72)(H,73,74)(H,81,82)(H3,61,62,83)/b34-29+/t39-,40+,41+,43+,46-,47+,48?/m0/s1
• InChIKey: GQQASIWILMEJIA-MGKBEROJSA-N
• XLogP: 3.69
• TPSA: 393.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.41
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 154937806) is (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is GQQASIWILMEJIA-MGKBEROJSA-N. The full InChI is InChI=1S/C59H87N11O15/c1-32(2)43(29-34(5)49(75)64-40(24-26-44(71)72)51(77)66-41(55(81)82)25-27-45(73)74)69(12)54(80)47(58(6,7)8)67-53(79)48(59(9,10)38-30-68(11)42-19-15-14-17-37(38)42)70(13)57(84)85-31-35-20-22-36(23-21-35)63-50(76)39(18-16-28-62-56(61)83)65-52(78)46(60)33(3)4/h14-15,17,19-23,29-30,32-33,39-41,43,46-48H,16,18,24-28,31,60H2,1-13H3,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,79)(H,71,72)(H,73,74)(H,81,82)(H3,61,62,83)/b34-29+/t39-,40+,41+,43+,46-,47+,48?/m0/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

(2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 1190.41 g/mol, XLogP of 3.69, 31 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 154937806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).