methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate — IUPAC name, SMILES, InChIKey & properties

Name: methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 170372189) has the molecular formula C50H55N7O8 and a molecular weight of 882.03 g/mol. Its IUPAC name is methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Name	methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID	170372189
Molecular Formula	C50H55N7O8
Molecular Weight	882.03 g/mol
Exact Mass	881.41
IUPAC Name	methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
SMILES	COC[C@H]1CC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC[C@H](C)N7C(=O)[C@@H](CC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChI	InChI=1S/C50H55N7O8/c1-27(2)35(22-43(58)63-5)48(59)57-28(3)12-17-40(57)47-52-38-16-14-31-20-37-34-15-13-32(19-33(34)26-65-42(37)21-36(31)45(38)54-47)39-23-51-46(53-39)41-18-29(25-62-4)24-56(41)49(60)44(55-50(61)64-6)30-10-8-7-9-11-30/h7-11,13-16,19-21,23,27-29,35,40-41,44H,12,17-18,22,24-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)/t28-,29-,35-,40?,41?,44+/m0/s1
InChIKey	GLBNCWIXYQNRKG-SBKDRLHDSA-N
XLogP	8.19
TPSA	181.07 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Analyze methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate (CID 170372189) is methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate is COC[C@H]1CC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC[C@H](C)N7C(=O)[C@@H](CC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is GLBNCWIXYQNRKG-SBKDRLHDSA-N. The full InChI is InChI=1S/C50H55N7O8/c1-27(2)35(22-43(58)63-5)48(59)57-28(3)12-17-40(57)47-52-38-16-14-31-20-37-34-15-13-32(19-33(34)26-65-42(37)21-36(31)45(38)54-47)39-23-51-46(53-39)41-18-29(25-62-4)24-56(41)49(60)44(55-50(61)64-6)30-10-8-7-9-11-30/h7-11,13-16,19-21,23,27-29,35,40-41,44H,12,17-18,22,24-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)/t28-,29-,35-,40?,41?,44+/m0/s1.

What are the key properties of methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate?

Where does this data come from?

All data for methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 170372189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).