methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H64N8O9 — CID 138613320

About methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 138613320) has the molecular formula C50H64N8O9 and a molecular weight of 921.11 g/mol. Its IUPAC name is methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 138613320
• Molecular Formula: C50H64N8O9
• Molecular Weight: 921.11 g/mol
• Exact Mass: 920.48
• IUPAC Name: methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: C=CC[C@H](C)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@H](C)N(C[C@H](C)COC)C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc54)cc2-3)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C50H64N8O9/c1-10-11-30(5)57(47(59)43(28(2)3)55-49(61)64-8)25-42-51-23-40(52-42)34-12-14-36-35(20-34)27-67-41-22-37-33(21-38(36)41)13-15-39-45(37)54-46(53-39)31(6)58(24-29(4)26-63-7)48(60)44(56-50(62)65-9)32-16-18-66-19-17-32/h10,12-15,20-23,28-32,43-44H,1,11,16-19,24-27H2,2-9H3,(H,51,52)(H,53,54)(H,55,61)(H,56,62)/t29-,30-,31-,43-,44-/m0/s1
• InChIKey: UOPJFCLDCMSNSF-SILZZQAGSA-N
• XLogP: 7.66
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.11
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 138613320) is methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is C=CC[C@H](C)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@H](C)N(C[C@H](C)COC)C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc54)cc2-3)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is UOPJFCLDCMSNSF-SILZZQAGSA-N. The full InChI is InChI=1S/C50H64N8O9/c1-10-11-30(5)57(47(59)43(28(2)3)55-49(61)64-8)25-42-51-23-40(52-42)34-12-14-36-35(20-34)27-67-41-22-37-33(21-38(36)41)13-15-39-45(37)54-46(53-39)31(6)58(24-29(4)26-63-7)48(60)44(56-50(62)65-9)32-16-18-66-19-17-32/h10,12-15,20-23,28-32,43-44H,1,11,16-19,24-27H2,2-9H3,(H,51,52)(H,53,54)(H,55,61)(H,56,62)/t29-,30-,31-,43-,44-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 921.11 g/mol, XLogP of 7.66, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-[(2S)-pent-4-en-2-yl]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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 138613320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).