4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (PubChem CID 169275984) has the molecular formula C49H62N4O23 and a molecular weight of 1075.04 g/mol. Its IUPAC name is 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name	4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
PubChem CID	169275984
Molecular Formula	C49H62N4O23
Molecular Weight	1075.04 g/mol
Exact Mass	1074.38
IUPAC Name	4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
SMILES	C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(C(=O)NCCOCCONC(=O)OC(C)(C)C)c3)c3cc(OCCCC(=O)O)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C49H62N4O23/c1-25-19-33-44(61)53(32-22-36(68-15-10-11-37(57)58)35(65-8)21-30(32)43(60)52(33)23-25)48(64)69-24-29-12-13-34(31(20-29)42(59)50-14-16-67-17-18-70-51-47(63)76-49(5,6)7)74-46-41(73-28(4)56)39(72-27(3)55)38(71-26(2)54)40(75-46)45(62)66-9/h12-13,20-22,33,38-41,44,46,61H,1,10-11,14-19,23-24H2,2-9H3,(H,50,59)(H,51,63)(H,57,58)/t33-,38-,39-,40-,41+,44?,46+/m0/s1
InChIKey	HCPDYNWGBHBITQ-PCGWEZNRSA-N
XLogP	2.46
TPSA	335.39 Å²
H-Bond Donors	4
H-Bond Acceptors	22
Rotatable Bonds	22
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.04
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The IUPAC name of 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (CID 169275984) is 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(C(=O)NCCOCCONC(=O)OC(C)(C)C)c3)c3cc(OCCCC(=O)O)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The InChIKey is HCPDYNWGBHBITQ-PCGWEZNRSA-N. The full InChI is InChI=1S/C49H62N4O23/c1-25-19-33-44(61)53(32-22-36(68-15-10-11-37(57)58)35(65-8)21-30(32)43(60)52(33)23-25)48(64)69-24-29-12-13-34(31(20-29)42(59)50-14-16-67-17-18-70-51-47(63)76-49(5,6)7)74-46-41(73-28(4)56)39(72-27(3)55)38(71-26(2)54)40(75-46)45(62)66-9/h12-13,20-22,33,38-41,44,46,61H,1,10-11,14-19,23-24H2,2-9H3,(H,50,59)(H,51,63)(H,57,58)/t33-,38-,39-,40-,41+,44?,46+/m0/s1.

What are the key properties of 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

Where does this data come from?

All data for 4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 169275984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).