(3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid

C45H64F2N12O17 — CID 87273564

About (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid

(3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid (PubChem CID 87273564) has the molecular formula C45H64F2N12O17 and a molecular weight of 1083.07 g/mol. Its IUPAC name is (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid.

Molecular Properties

• Compound Name: (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid
• PubChem CID: 87273564
• Molecular Formula: C45H64F2N12O17
• Molecular Weight: 1083.07 g/mol
• Exact Mass: 1082.45
• IUPAC Name: (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C
• InChI: InChI=1S/C45H64F2N12O17/c1-19(2)9-23(48)40(71)54-25(5-7-31(60)61)42(73)58-29(11-21-15-50-17-52-21)44(75)56-27(13-33(64)65)37(68)35(46)39(70)36(47)38(69)28(14-34(66)67)57-45(76)30(12-22-16-51-18-53-22)59-43(74)26(6-8-32(62)63)55-41(72)24(49)10-20(3)4/h15-20,23-30,35-36H,5-14,48-49H2,1-4H3,(H,50,52)(H,51,53)(H,54,71)(H,55,72)(H,56,75)(H,57,76)(H,58,73)(H,59,74)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t23-,24-,25-,26-,27-,28-,29-,30-,35?,36?/m0/s1
• InChIKey: MPYQBUNCXSTBPO-QEZYQLJCSA-N
• XLogP: -3.36
• TPSA: 484.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.07
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid?

The IUPAC name of (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid (CID 87273564) is (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid.

What is the SMILES notation for (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid?

The canonical SMILES for (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C.

What is the InChIKey of (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid?

The InChIKey is MPYQBUNCXSTBPO-QEZYQLJCSA-N. The full InChI is InChI=1S/C45H64F2N12O17/c1-19(2)9-23(48)40(71)54-25(5-7-31(60)61)42(73)58-29(11-21-15-50-17-52-21)44(75)56-27(13-33(64)65)37(68)35(46)39(70)36(47)38(69)28(14-34(66)67)57-45(76)30(12-22-16-51-18-53-22)59-43(74)26(6-8-32(62)63)55-41(72)24(49)10-20(3)4/h15-20,23-30,35-36H,5-14,48-49H2,1-4H3,(H,50,52)(H,51,53)(H,54,71)(H,55,72)(H,56,75)(H,57,76)(H,58,73)(H,59,74)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t23-,24-,25-,26-,27-,28-,29-,30-,35?,36?/m0/s1.

What are the key properties of (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid?

(3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid has a molecular weight of 1083.07 g/mol, XLogP of -3.36, 36 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S)-3,9-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5,7-difluoro-4,6,8-trioxoundecanedioic acid is sourced from PubChem (CID 87273564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).