6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid

C51H84N6O12 — CID 167627113

About 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid

6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid (PubChem CID 167627113) has the molecular formula C51H84N6O12 and a molecular weight of 973.26 g/mol. Its IUPAC name is 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid
• PubChem CID: 167627113
• Molecular Formula: C51H84N6O12
• Molecular Weight: 973.26 g/mol
• Exact Mass: 972.61
• IUPAC Name: 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid
• 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)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCC(=O)NCCCCC(C)C(=O)O)C(C)C
• InChI: InChI=1S/C51H84N6O12/c1-13-33(6)45(39(68-11)30-42(60)57-28-20-24-38(57)46(69-12)35(8)47(61)53-37(51(66)67)29-36-22-15-14-16-23-36)56(10)49(63)43(31(2)3)54-48(62)44(32(4)5)55(9)41(59)26-19-25-40(58)52-27-18-17-21-34(7)50(64)65/h14-16,22-23,31-35,37-39,43-46H,13,17-21,24-30H2,1-12H3,(H,52,58)(H,53,61)(H,54,62)(H,64,65)(H,66,67)/t33-,34?,35+,37-,38-,39+,43-,44-,45-,46+/m0/s1
• InChIKey: IOVMCBAFFRNOAY-QONCJSFVSA-N
• XLogP: 4.52
• TPSA: 241.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	973.26
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid?

The IUPAC name of 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid (CID 167627113) is 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid.

What is the SMILES notation for 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid?

The canonical SMILES for 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid 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)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCC(=O)NCCCCC(C)C(=O)O)C(C)C.

What is the InChIKey of 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid?

The InChIKey is IOVMCBAFFRNOAY-QONCJSFVSA-N. The full InChI is InChI=1S/C51H84N6O12/c1-13-33(6)45(39(68-11)30-42(60)57-28-20-24-38(57)46(69-12)35(8)47(61)53-37(51(66)67)29-36-22-15-14-16-23-36)56(10)49(63)43(31(2)3)54-48(62)44(32(4)5)55(9)41(59)26-19-25-40(58)52-27-18-17-21-34(7)50(64)65/h14-16,22-23,31-35,37-39,43-46H,13,17-21,24-30H2,1-12H3,(H,52,58)(H,53,61)(H,54,62)(H,64,65)(H,66,67)/t33-,34?,35+,37-,38-,39+,43-,44-,45-,46+/m0/s1.

What are the key properties of 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid?

6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid has a molecular weight of 973.26 g/mol, XLogP of 4.52, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid is sourced from PubChem (CID 167627113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).