[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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

C61H89N7O14 — CID 167147411

About [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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 167147411) has the molecular formula C61H89N7O14 and a molecular weight of 1144.42 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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: 167147411
• Molecular Formula: C61H89N7O14
• Molecular Weight: 1144.42 g/mol
• Exact Mass: 1143.65
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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: C#CC(CCCCCC)OCC(=O)NCCCC[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)OCC(=O)[C@@]23OC(CCC)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)cc1)C(C)C
• InChI: InChI=1S/C61H89N7O14/c1-8-11-12-13-18-42(10-3)78-36-50(72)64-29-15-14-19-45(62)54(73)68-53(37(4)5)56(75)67-46(20-16-30-65-57(63)76)55(74)66-40-24-21-38(22-25-40)34-79-58(77)80-35-48(71)61-49(81-51(82-61)17-9-2)32-44-43-26-23-39-31-41(69)27-28-59(39,6)52(43)47(70)33-60(44,61)7/h3,21-22,24-25,27-28,31,37,42-47,49,51-53,70H,8-9,11-20,23,26,29-30,32-36,62H2,1-2,4-7H3,(H,64,72)(H,66,74)(H,67,75)(H,68,73)(H3,63,65,76)/t42?,43-,44-,45+,46-,47-,49+,51?,52+,53-,59-,60-,61+/m0/s1
• InChIKey: GRJIDWYXXRGTIW-HCMIUQJUSA-N
• XLogP: 5.69
• TPSA: 315.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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 167147411) is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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 C#CC(CCCCCC)OCC(=O)NCCCC[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)OCC(=O)[C@@]23OC(CCC)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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 GRJIDWYXXRGTIW-HCMIUQJUSA-N. The full InChI is InChI=1S/C61H89N7O14/c1-8-11-12-13-18-42(10-3)78-36-50(72)64-29-15-14-19-45(62)54(73)68-53(37(4)5)56(75)67-46(20-16-30-65-57(63)76)55(74)66-40-24-21-38(22-25-40)34-79-58(77)80-35-48(71)61-49(81-51(82-61)17-9-2)32-44-43-26-23-39-31-41(69)27-28-59(39,6)52(43)47(70)33-60(44,61)7/h3,21-22,24-25,27-28,31,37,42-47,49,51-53,70H,8-9,11-20,23,26,29-30,32-36,62H2,1-2,4-7H3,(H,64,72)(H,66,74)(H,67,75)(H,68,73)(H3,63,65,76)/t42?,43-,44-,45+,46-,47-,49+,51?,52+,53-,59-,60-,61+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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 1144.42 g/mol, XLogP of 5.69, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-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 167147411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).