(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid

C46H56N4O12 — CID 171038197

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(COCNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CN)cc4)cc3)O[C@]12C(=O)CO
InChIInChI=1S/C46H56N4O12/c1-44-16-15-31(52)18-30(44)11-12-32-33-19-37-46(36(54)23-51,45(33,2)20-35(53)41(32)44)62-43(61-37)29-9-7-27(8-10-29)17-26-3-5-28(6-4-26)24-60-25-49-39(56)22-48-42(59)34(13-14-40(57)58)50-38(55)21-47/h3-10,15-16,18,32-35,37,41,43,51,53H,11-14,17,19-25,47H2,1-2H3,(H,48,59)(H,49,56)(H,50,55)(H,57,58)/t32-,33-,34-,35-,37+,41+,43+,44-,45-,46+/m0/s1
InChIKeyJBLMXRSSIJFWQE-KIUNJQCTSA-N
MW856.97 g/mol
LogP1.89
Rot. Bonds17

About (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 171038197) has the molecular formula C46H56N4O12 and a molecular weight of 856.97 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID171038197
Molecular FormulaC46H56N4O12
Molecular Weight856.97 g/mol
Exact Mass856.39
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(COCNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CN)cc4)cc3)O[C@]12C(=O)CO
InChIInChI=1S/C46H56N4O12/c1-44-16-15-31(52)18-30(44)11-12-32-33-19-37-46(36(54)23-51,45(33,2)20-35(53)41(32)44)62-43(61-37)29-9-7-27(8-10-29)17-26-3-5-28(6-4-26)24-60-25-49-39(56)22-48-42(59)34(13-14-40(57)58)50-38(55)21-47/h3-10,15-16,18,32-35,37,41,43,51,53H,11-14,17,19-25,47H2,1-2H3,(H,48,59)(H,49,56)(H,50,55)(H,57,58)/t32-,33-,34-,35-,37+,41+,43+,44-,45-,46+/m0/s1
InChIKeyJBLMXRSSIJFWQE-KIUNJQCTSA-N
XLogP1.89
TPSA252.91 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 51.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate
CID 176584331
(4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid
CID 169276619
(2S)-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]-N-[2-[[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 176767868
(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
CID 169276769
(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid
CID 169276611
(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
CID 169276650
(4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid
CID 176767786
(4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid
CID 176767884
(4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
CID 169276512
(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid
CID 177092230
(2S)-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 176767760
(4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 169276733

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 171038197) is (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(COCNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CN)cc4)cc3)O[C@]12C(=O)CO.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is JBLMXRSSIJFWQE-KIUNJQCTSA-N. The full InChI is InChI=1S/C46H56N4O12/c1-44-16-15-31(52)18-30(44)11-12-32-33-19-37-46(36(54)23-51,45(33,2)20-35(53)41(32)44)62-43(61-37)29-9-7-27(8-10-29)17-26-3-5-28(6-4-26)24-60-25-49-39(56)22-48-42(59)34(13-14-40(57)58)50-38(55)21-47/h3-10,15-16,18,32-35,37,41,43,51,53H,11-14,17,19-25,47H2,1-2H3,(H,48,59)(H,49,56)(H,50,55)(H,57,58)/t32-,33-,34-,35-,37+,41+,43+,44-,45-,46+/m0/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 856.97 g/mol, XLogP of 1.89, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).