methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate

C52H59ClN8O8 — CID 138613232

About methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 138613232) has the molecular formula C52H59ClN8O8 and a molecular weight of 959.54 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 138613232
• Molecular Formula: C52H59ClN8O8
• Molecular Weight: 959.54 g/mol
• Exact Mass: 958.41
• IUPAC Name: methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCC#C[C@@H](CC)N(C(=O)[C@H](C)NC(=O)OC)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3nc([C@H](C)N(C[C@H](C)COC)C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c3Cl)ccc2-4)[nH]1
• InChI: InChI=1S/C52H59ClN8O8/c1-10-12-18-37(11-2)61(49(62)30(4)54-51(64)67-8)32(6)48-55-41-22-20-34-24-40-38-21-19-35(23-36(38)28-69-42(40)25-39(34)45(41)57-48)43-46(53)59-47(56-43)31(5)60(26-29(3)27-66-7)50(63)44(58-52(65)68-9)33-16-14-13-15-17-33/h13-17,19-25,29-32,37,44H,10-11,26-28H2,1-9H3,(H,54,64)(H,55,57)(H,56,59)(H,58,65)/t29-,30-,31-,32-,37+,44+/m0/s1
• InChIKey: SUIITLJEGKQLSX-MHYUSOPZSA-N
• XLogP: 9.41
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.54
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 138613232) is methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate is CCC#C[C@@H](CC)N(C(=O)[C@H](C)NC(=O)OC)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3nc([C@H](C)N(C[C@H](C)COC)C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c3Cl)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is SUIITLJEGKQLSX-MHYUSOPZSA-N. The full InChI is InChI=1S/C52H59ClN8O8/c1-10-12-18-37(11-2)61(49(62)30(4)54-51(64)67-8)32(6)48-55-41-22-20-34-24-40-38-21-19-35(23-36(38)28-69-42(40)25-39(34)45(41)57-48)43-46(53)59-47(56-43)31(5)60(26-29(3)27-66-7)50(63)44(58-52(65)68-9)33-16-14-13-15-17-33/h13-17,19-25,29-32,37,44H,10-11,26-28H2,1-9H3,(H,54,64)(H,55,57)(H,56,59)(H,58,65)/t29-,30-,31-,32-,37+,44+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 959.54 g/mol, XLogP of 9.41, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[(1S)-1-[5-chloro-4-[6-[(1S)-1-[[(3R)-hept-4-yn-3-yl]-[(2S)-2-(methoxycarbonylamino)propanoyl]amino]ethyl]-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-17-yl]-1H-imidazol-2-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 138613232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).