methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate

C52H53N8O6P — CID 134270612

About methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate

methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate (PubChem CID 134270612) has the molecular formula C52H53N8O6P and a molecular weight of 917.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate
• PubChem CID: 134270612
• Molecular Formula: C52H53N8O6P
• Molecular Weight: 917.02 g/mol
• Exact Mass: 916.38
• IUPAC Name: methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate
• SMILES: [H]/P=C(\[C@@H](NC(=O)OC)C(C)C)N(Cc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CN(CC(C#C)C#C)C(=O)C(NC(=O)OC)c5ccccc5)[nH]3)ccc2-4)[nH]1)CC(C=C)C=C
• InChI: InChI=1S/C52H53N8O6P/c1-9-32(10-2)26-59(49(61)47(58-52(63)65-8)34-16-14-13-15-17-34)28-44-53-25-42(55-44)36-18-20-38-37(22-36)30-66-43-24-39-35(23-40(38)43)19-21-41-48(39)56-45(54-41)29-60(27-33(11-3)12-4)50(67)46(31(5)6)57-51(62)64-7/h1-2,11-25,31-33,46-47,67H,3-4,26-30H2,5-8H3,(H,53,55)(H,54,56)(H,57,62)(H,58,63)/t46-,47?/m0/s1
• InChIKey: FTXMLBYPVHJKAF-XTCXTYGJSA-N
• XLogP: 8.42
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.02
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate (CID 134270612) is methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate is [H]/P=C(\[C@@H](NC(=O)OC)C(C)C)N(Cc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CN(CC(C#C)C#C)C(=O)C(NC(=O)OC)c5ccccc5)[nH]3)ccc2-4)[nH]1)CC(C=C)C=C.

What is the InChIKey of methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate?

The InChIKey is FTXMLBYPVHJKAF-XTCXTYGJSA-N. The full InChI is InChI=1S/C52H53N8O6P/c1-9-32(10-2)26-59(49(61)47(58-52(63)65-8)34-16-14-13-15-17-34)28-44-53-25-42(55-44)36-18-20-38-37(22-36)30-66-43-24-39-35(23-40(38)43)19-21-41-48(39)56-45(54-41)29-60(27-33(11-3)12-4)50(67)46(31(5)6)57-51(62)64-7/h1-2,11-25,31-33,46-47,67H,3-4,26-30H2,5-8H3,(H,53,55)(H,54,56)(H,57,62)(H,58,63)/t46-,47?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate has a molecular weight of 917.02 g/mol, XLogP of 8.42, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-ethenylbut-3-enyl-[[17-[2-[[2-ethynylbut-3-ynyl-[2-(methoxycarbonylamino)-2-phenylacetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]amino]-3-methyl-1-phosphanylidenebutan-2-yl]carbamate is sourced from PubChem (CID 134270612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).