[4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

C54H75AlN6O14S — CID 163861807

About [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

[4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (PubChem CID 163861807) has the molecular formula C54H75AlN6O14S and a molecular weight of 1091.27 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
• PubChem CID: 163861807
• Molecular Formula: C54H75AlN6O14S
• Molecular Weight: 1091.27 g/mol
• Exact Mass: 1090.49
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(S[AlH2])C3=O)C(C)C)cc2)O1
• InChI: InChI=1S/C54H74N6O14S.Al.2H/c1-6-11-44-73-41-25-36-35-19-16-32-24-34(61)20-21-52(32,4)45(35)38(62)27-53(36,5)54(41,74-44)40(63)29-72-51(70)71-28-31-14-17-33(18-15-31)57-47(66)37(12-10-22-56-50(55)69)58-48(67)46(30(2)3)59-42(64)13-8-7-9-23-60-43(65)26-39(75)49(60)68;;;/h14-15,17-18,20-21,24,30,35-39,41,44-46,62,75H,6-13,16,19,22-23,25-29H2,1-5H3,(H,57,66)(H,58,67)(H,59,64)(H3,55,56,69);;;/q;+1;;/p-1/t35-,36-,37-,38-,39?,41+,44?,45+,46-,52-,53-,54+;;;/m0.../s1
• InChIKey: PDEJIURAEXUQHV-ZNOXYEERSA-M
• XLogP: 4.06
• TPSA: 288.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.27
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (CID 163861807) is [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(S[AlH2])C3=O)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The InChIKey is PDEJIURAEXUQHV-ZNOXYEERSA-M. The full InChI is InChI=1S/C54H74N6O14S.Al.2H/c1-6-11-44-73-41-25-36-35-19-16-32-24-34(61)20-21-52(32,4)45(35)38(62)27-53(36,5)54(41,74-44)40(63)29-72-51(70)71-28-31-14-17-33(18-15-31)57-47(66)37(12-10-22-56-50(55)69)58-48(67)46(30(2)3)59-42(64)13-8-7-9-23-60-43(65)26-39(75)49(60)68;;;/h14-15,17-18,20-21,24,30,35-39,41,44-46,62,75H,6-13,16,19,22-23,25-29H2,1-5H3,(H,57,66)(H,58,67)(H,59,64)(H3,55,56,69);;;/q;+1;;/p-1/t35-,36-,37-,38-,39?,41+,44?,45+,46-,52-,53-,54+;;;/m0.../s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

[4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate has a molecular weight of 1091.27 g/mol, XLogP of 4.06, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is sourced from PubChem (CID 163861807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).