4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid

C60H89N11O13S — CID 171654052

About 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid

4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid (PubChem CID 171654052) has the molecular formula C60H89N11O13S and a molecular weight of 1204.50 g/mol. Its IUPAC name is 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid
• PubChem CID: 171654052
• Molecular Formula: C60H89N11O13S
• Molecular Weight: 1204.50 g/mol
• Exact Mass: 1203.64
• IUPAC Name: 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid
• SMILES: CCCCCNC1=c2/c(ccn2Cc2ccc(C(C)(C)COCC(C)(C)CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)C(CC(=O)O)SCCC(=O)O)C(C)C)cc3)cc2OC)=C\CCC/C(N)=N\1
• InChI: InChI=1S/C60H89N11O13S/c1-9-10-13-26-63-53-52-40(15-11-12-17-47(61)69-53)24-28-71(52)33-41-20-21-42(30-45(41)82-8)60(6,7)37-83-36-59(4,5)35-66-58(81)84-34-39-18-22-43(23-19-39)67-54(77)44(16-14-27-64-57(62)80)68-56(79)51(38(2)3)70-48(72)32-65-55(78)46(31-50(75)76)85-29-25-49(73)74/h15,18-24,28,30,38,44,46,51,63H,9-14,16-17,25-27,29,31-37H2,1-8H3,(H2,61,69)(H,65,78)(H,66,81)(H,67,77)(H,68,79)(H,70,72)(H,73,74)(H,75,76)(H3,62,64,80)/b40-15-,53-52+/t44-,46?,51-/m0/s1
• InChIKey: JHMKVKHIYZSEBH-DILBDIAUSA-N
• XLogP: 4.14
• TPSA: 358.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid (CID 171654052) is 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid is CCCCCNC1=c2/c(ccn2Cc2ccc(C(C)(C)COCC(C)(C)CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)C(CC(=O)O)SCCC(=O)O)C(C)C)cc3)cc2OC)=C\CCC/C(N)=N\1.

What is the InChIKey of 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid?

The InChIKey is JHMKVKHIYZSEBH-DILBDIAUSA-N. The full InChI is InChI=1S/C60H89N11O13S/c1-9-10-13-26-63-53-52-40(15-11-12-17-47(61)69-53)24-28-71(52)33-41-20-21-42(30-45(41)82-8)60(6,7)37-83-36-59(4,5)35-66-58(81)84-34-39-18-22-43(23-19-39)67-54(77)44(16-14-27-64-57(62)80)68-56(79)51(38(2)3)70-48(72)32-65-55(78)46(31-50(75)76)85-29-25-49(73)74/h15,18-24,28,30,38,44,46,51,63H,9-14,16-17,25-27,29,31-37H2,1-8H3,(H2,61,69)(H,65,78)(H,66,81)(H,67,77)(H,68,79)(H,70,72)(H,73,74)(H,75,76)(H3,62,64,80)/b40-15-,53-52+/t44-,46?,51-/m0/s1.

What are the key properties of 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid?

4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid has a molecular weight of 1204.50 g/mol, XLogP of 4.14, 36 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2S)-1-[[(2S)-1-[4-[[3-[2-[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(2-carboxyethylsulfanyl)-4-oxobutanoic acid is sourced from PubChem (CID 171654052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).