[(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid — IUPAC name, SMILES, InChIKey & properties

Name: [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid

[(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid (PubChem CID 90236842) has the molecular formula C46H54N8O8 and a molecular weight of 846.99 g/mol. Its IUPAC name is [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name	[(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid
PubChem CID	90236842
Molecular Formula	C46H54N8O8
Molecular Weight	846.99 g/mol
Exact Mass	846.41
IUPAC Name	[(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid
SMILES	COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)O)[C@@H]6CCCOC6)nc54)cc2-3)[nH]1)C(C)C
InChI	InChI=1S/C46H54N8O8/c1-23(2)38(52-46(59)60-5)43(55)53-24(3)8-14-35(53)41-47-20-34(49-41)27-10-12-30-29(17-27)22-62-37-19-31-26(18-32(30)37)11-13-33-40(31)50-42(48-33)36-15-9-25(4)54(36)44(56)39(51-45(57)58)28-7-6-16-61-21-28/h10-13,17-20,23-25,28,35-36,38-39,51H,6-9,14-16,21-22H2,1-5H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t24-,25-,28+,35-,36-,38-,39-/m0/s1
InChIKey	LOOOJXSCEXYYCL-HXANQFRXSA-N
XLogP	7.21
TPSA	204.10 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Analyze [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid (CID 90236842) is [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)O)[C@@H]6CCCOC6)nc54)cc2-3)[nH]1)C(C)C.

What is the InChIKey of [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid?

The InChIKey is LOOOJXSCEXYYCL-HXANQFRXSA-N. The full InChI is InChI=1S/C46H54N8O8/c1-23(2)38(52-46(59)60-5)43(55)53-24(3)8-14-35(53)41-47-20-34(49-41)27-10-12-30-29(17-27)22-62-37-19-31-26(18-32(30)37)11-13-33-40(31)50-42(48-33)36-15-9-25(4)54(36)44(56)39(51-45(57)58)28-7-6-16-61-21-28/h10-13,17-20,23-25,28,35-36,38-39,51H,6-9,14-16,21-22H2,1-5H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t24-,25-,28+,35-,36-,38-,39-/m0/s1.

What are the key properties of [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid?

Where does this data come from?

All data for [(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 90236842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).