benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate

C65H110N8O30 — CID 73352868

IUPACbenzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)C1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C65H110N8O30/c74-34-42-52(84)55(87)58(90)61(101-42)97-27-7-4-15-45(77)66-21-10-24-69-48(80)18-30-94-38-65(73-51(83)33-72-64(93)100-37-41-13-2-1-3-14-41,39-95-31-19-49(81)70-25-11-22-67-46(78)16-5-8-28-98-62-59(91)56(88)53(85)43(35-75)102-62)40-96-32-20-50(82)71-26-12-23-68-47(79)17-6-9-29-99-63-60(92)57(89)54(86)44(36-76)103-63/h1-3,13-14,42-44,52-63,74-76,84-92H,4-12,15-40H2,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,93)(H,73,83)/t42-,43-,44-,52-,53-,54-,55-,56-,57-,58-,59-,60?,61+,62+,63+/m0/s1
InChIKeyQHUCVGSGKQHADW-NIJRVGRVSA-N
MW1483.62 g/mol
LogP-7.18
Rot. Bonds53

About benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 73352868) has the molecular formula C65H110N8O30 and a molecular weight of 1483.62 g/mol. Its IUPAC name is benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID73352868
Molecular FormulaC65H110N8O30
Molecular Weight1483.62 g/mol
Exact Mass1482.73
IUPAC Namebenzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)C1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C65H110N8O30/c74-34-42-52(84)55(87)58(90)61(101-42)97-27-7-4-15-45(77)66-21-10-24-69-48(80)18-30-94-38-65(73-51(83)33-72-64(93)100-37-41-13-2-1-3-14-41,39-95-31-19-49(81)70-25-11-22-67-46(78)16-5-8-28-98-62-59(91)56(88)53(85)43(35-75)102-62)40-96-32-20-50(82)71-26-12-23-68-47(79)17-6-9-29-99-63-60(92)57(89)54(86)44(36-76)103-63/h1-3,13-14,42-44,52-63,74-76,84-92H,4-12,15-40H2,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,93)(H,73,83)/t42-,43-,44-,52-,53-,54-,55-,56-,57-,58-,59-,60?,61+,62+,63+/m0/s1
InChIKeyQHUCVGSGKQHADW-NIJRVGRVSA-N
XLogP-7.18
TPSA567.86 Ų
H-Bond Donors20
H-Bond Acceptors30
Rotatable Bonds53
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.62
LogP ≤ 5-7.18
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate (CID 73352868) is benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate is O=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)C1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is QHUCVGSGKQHADW-NIJRVGRVSA-N. The full InChI is InChI=1S/C65H110N8O30/c74-34-42-52(84)55(87)58(90)61(101-42)97-27-7-4-15-45(77)66-21-10-24-69-48(80)18-30-94-38-65(73-51(83)33-72-64(93)100-37-41-13-2-1-3-14-41,39-95-31-19-49(81)70-25-11-22-67-46(78)16-5-8-28-98-62-59(91)56(88)53(85)43(35-75)102-62)40-96-32-20-50(82)71-26-12-23-68-47(79)17-6-9-29-99-63-60(92)57(89)54(86)44(36-76)103-63/h1-3,13-14,42-44,52-63,74-76,84-92H,4-12,15-40H2,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,93)(H,73,83)/t42-,43-,44-,52-,53-,54-,55-,56-,57-,58-,59-,60?,61+,62+,63+/m0/s1.
What are the key properties of benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 1483.62 g/mol, XLogP of -7.18, 53 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 73352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).