(5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C44H65N11O12 — CID 166896540

About (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 166896540) has the molecular formula C44H65N11O12 and a molecular weight of 940.07 g/mol. Its IUPAC name is (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• PubChem CID: 166896540
• Molecular Formula: C44H65N11O12
• Molecular Weight: 940.07 g/mol
• Exact Mass: 939.48
• IUPAC Name: (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)O)cc1
• InChI: InChI=1S/C44H65N11O12/c1-24(2)22-33(42(65)55-37(26(4)56)38(46)61)53-41(64)32(19-20-34(45)57)52-40(63)31(13-9-14-36(59)60)51-39(62)30(12-7-8-21-48-43(47)66)50-35(58)23-27-15-17-28(18-16-27)49-44(67)54-29-11-6-5-10-25(29)3/h5-6,10-11,15-18,24,26,30-33,37,56H,7-9,12-14,19-23H2,1-4H3,(H2,45,57)(H2,46,61)(H,50,58)(H,51,62)(H,52,63)(H,53,64)(H,55,65)(H,59,60)(H3,47,48,66)(H2,49,54,67)/t26?,30-,31-,32-,33+,37-/m0/s1
• InChIKey: GAOOCSLGWHIUPY-UMYXVWJHSA-N
• XLogP: -0.12
• TPSA: 385.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.07
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 166896540) is (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)O)cc1.

What is the InChIKey of (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The InChIKey is GAOOCSLGWHIUPY-UMYXVWJHSA-N. The full InChI is InChI=1S/C44H65N11O12/c1-24(2)22-33(42(65)55-37(26(4)56)38(46)61)53-41(64)32(19-20-34(45)57)52-40(63)31(13-9-14-36(59)60)51-39(62)30(12-7-8-21-48-43(47)66)50-35(58)23-27-15-17-28(18-16-27)49-44(67)54-29-11-6-5-10-25(29)3/h5-6,10-11,15-18,24,26,30-33,37,56H,7-9,12-14,19-23H2,1-4H3,(H2,45,57)(H2,46,61)(H,50,58)(H,51,62)(H,52,63)(H,53,64)(H,55,65)(H,59,60)(H3,47,48,66)(H2,49,54,67)/t26?,30-,31-,32-,33+,37-/m0/s1.

What are the key properties of (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

(5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 940.07 g/mol, XLogP of -0.12, 29 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 166896540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).