[1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid — IUPAC name, SMILES, InChIKey & properties

Name: [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid

[1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 139464887) has the molecular formula C46H56N8O8 and a molecular weight of 849.00 g/mol. Its IUPAC name is [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name	[1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID	139464887
Molecular Formula	C46H56N8O8
Molecular Weight	849.00 g/mol
Exact Mass	848.42
IUPAC Name	[1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILES	CCC(C)C(NC(=O)O)C(=O)N1C[C@@H](COC)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)C(NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1
InChI	InChI=1S/C46H56N8O8/c1-8-24(4)39(51-45(57)58)43(55)53-20-26(21-60-6)15-36(53)41-47-19-34(49-41)28-10-12-30-29(16-28)22-62-37-18-31-27(17-32(30)37)11-13-33-40(31)50-42(48-33)35-14-9-25(5)54(35)44(56)38(23(2)3)52-46(59)61-7/h10-13,16-19,23-26,35-36,38-39,51H,8-9,14-15,20-22H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t24?,25-,26-,35-,36-,38?,39?/m0/s1
InChIKey	SQAVCYJZWWBZIT-QBAJLEIESA-N
XLogP	7.32
TPSA	204.10 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Analyze [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 139464887) is [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid is CCC(C)C(NC(=O)O)C(=O)N1C[C@@H](COC)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)C(NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1.

What is the InChIKey of [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The InChIKey is SQAVCYJZWWBZIT-QBAJLEIESA-N. The full InChI is InChI=1S/C46H56N8O8/c1-8-24(4)39(51-45(57)58)43(55)53-20-26(21-60-6)15-36(53)41-47-19-34(49-41)28-10-12-30-29(16-28)22-62-37-18-31-27(17-32(30)37)11-13-33-40(31)50-42(48-33)35-14-9-25(5)54(35)44(56)38(23(2)3)52-46(59)61-7/h10-13,16-19,23-26,35-36,38-39,51H,8-9,14-15,20-22H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t24?,25-,26-,35-,36-,38?,39?/m0/s1.

What are the key properties of [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid?

Where does this data come from?

All data for [1-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 139464887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).