(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

C52H60BrN5O12S — CID 176767868

About (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

(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 (PubChem CID 176767868) has the molecular formula C52H60BrN5O12S and a molecular weight of 1059.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 176767868
• Molecular Formula: C52H60BrN5O12S
• Molecular Weight: 1059.05 g/mol
• Exact Mass: 1057.31
• IUPAC Name: (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
• SMILES: 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](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CBr)cc4)s3)O[C@]12C(=O)CO
• InChI: InChI=1S/C52H60BrN5O12S/c1-50-17-16-34(60)20-33(50)12-14-36-37-21-42-52(41(62)27-59,51(37,2)22-39(61)47(36)50)70-49(69-42)40-15-13-35(71-40)18-31-8-10-32(11-9-31)28-68-29-57-45(65)25-56-48(67)38(19-30-6-4-3-5-7-30)58-46(66)26-55-44(64)24-54-43(63)23-53/h3-11,13,15-17,20,36-39,42,47,49,59,61H,12,14,18-19,21-29H2,1-2H3,(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,66)/t36-,37-,38-,39-,42+,47+,49+,50-,51-,52+/m0/s1
• InChIKey: IJUHDSVYODMQJS-TVODVEFMSA-N
• XLogP: 3.00
• TPSA: 247.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.05
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CBr)cc4)s3)O[C@]12C(=O)CO.

What is the InChIKey of (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?

The InChIKey is IJUHDSVYODMQJS-TVODVEFMSA-N. The full InChI is InChI=1S/C52H60BrN5O12S/c1-50-17-16-34(60)20-33(50)12-14-36-37-21-42-52(41(62)27-59,51(37,2)22-39(61)47(36)50)70-49(69-42)40-15-13-35(71-40)18-31-8-10-32(11-9-31)28-68-29-57-45(65)25-56-48(67)38(19-30-6-4-3-5-7-30)58-46(66)26-55-44(64)24-54-43(63)23-53/h3-11,13,15-17,20,36-39,42,47,49,59,61H,12,14,18-19,21-29H2,1-2H3,(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,66)/t36-,37-,38-,39-,42+,47+,49+,50-,51-,52+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1059.05 g/mol, XLogP of 3.00, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 176767868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).