(2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

C45H64N4O11 — CID 154992930

IUPAC(2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESCCCC1O[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)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)COC2C#CCCCCC2)O1
InChIInChI=1S/C45H64N4O11/c1-7-13-38-59-36-21-33-32-17-16-29-20-30(50)18-19-43(29,5)39(32)34(51)22-44(33,6)45(36,60-38)35(52)23-57-25-46-40(54)26(2)48-42(56)28(4)49-41(55)27(3)47-37(53)24-58-31-14-11-9-8-10-12-15-31/h18-20,26-28,31-34,36,38-39,51H,7-11,13-14,16-17,21-25H2,1-6H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t26-,27-,28-,31?,32-,33-,34-,36+,38?,39+,43-,44-,45+/m0/s1
InChIKeyVTEVHQBRNDJBSL-QAAQRAAOSA-N
MW837.02 g/mol
LogP2.68
Rot. Bonds16

About (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 154992930) has the molecular formula C45H64N4O11 and a molecular weight of 837.02 g/mol. Its IUPAC name is (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID154992930
Molecular FormulaC45H64N4O11
Molecular Weight837.02 g/mol
Exact Mass836.46
IUPAC Name(2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESCCCC1O[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)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)COC2C#CCCCCC2)O1
InChIInChI=1S/C45H64N4O11/c1-7-13-38-59-36-21-33-32-17-16-29-20-30(50)18-19-43(29,5)39(32)34(51)22-44(33,6)45(36,60-38)35(52)23-57-25-46-40(54)26(2)48-42(56)28(4)49-41(55)27(3)47-37(53)24-58-31-14-11-9-8-10-12-15-31/h18-20,26-28,31-34,36,38-39,51H,7-11,13-14,16-17,21-25H2,1-6H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t26-,27-,28-,31?,32-,33-,34-,36+,38?,39+,43-,44-,45+/m0/s1
InChIKeyVTEVHQBRNDJBSL-QAAQRAAOSA-N
XLogP2.68
TPSA207.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.02
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [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] hydrogen phosphate
CID 129308446
2-amino-N-[[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-oxoethoxy]methyl]acetamide
CID 139307802
(4-methylphenyl)methyl N-[2-[[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-oxoethoxy]methylamino]-2-oxoethyl]carbamate
CID 176646088
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,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-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 154992929
(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 154643685
2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide
CID 154992997
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 142474577
(1S,2R,4R,6R,8S,9S,11R,12R,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-diene-8-carboxylate
CID 11872436
[2-[(2S,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] N-(2-hydrazinyl-2-oxoethyl)carbamate
CID 142619881
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-(methylamino)acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575388
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide (CID 154992930) is (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide 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)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)COC2C#CCCCCC2)O1.
What is the InChIKey of (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is VTEVHQBRNDJBSL-QAAQRAAOSA-N. The full InChI is InChI=1S/C45H64N4O11/c1-7-13-38-59-36-21-33-32-17-16-29-20-30(50)18-19-43(29,5)39(32)34(51)22-44(33,6)45(36,60-38)35(52)23-57-25-46-40(54)26(2)48-42(56)28(4)49-41(55)27(3)47-37(53)24-58-31-14-11-9-8-10-12-15-31/h18-20,26-28,31-34,36,38-39,51H,7-11,13-14,16-17,21-25H2,1-6H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t26-,27-,28-,31?,32-,33-,34-,36+,38?,39+,43-,44-,45+/m0/s1.
What are the key properties of (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 837.02 g/mol, XLogP of 2.68, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[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-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 154992930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).