[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate

C65H104N8O33 — CID 73351414

IUPAC[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate
SMILESO=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCC(=O)NCCCC(=O)OCC(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C65H104N8O33/c74-31-39-52(87)55(90)58(93)61(104-39)97-24-7-4-15-42(77)69-27-45(80)66-21-10-18-49(84)101-35-65(73-48(83)30-72-64(96)100-34-38-13-2-1-3-14-38,36-102-50(85)19-11-22-67-46(81)28-70-43(78)16-5-8-25-98-62-59(94)56(91)53(88)40(32-75)105-62)37-103-51(86)20-12-23-68-47(82)29-71-44(79)17-6-9-26-99-63-60(95)57(92)54(89)41(33-76)106-63/h1-3,13-14,39-41,52-63,74-76,87-95H,4-12,15-37H2,(H,66,80)(H,67,81)(H,68,82)(H,69,77)(H,70,78)(H,71,79)(H,72,96)(H,73,83)/t39-,40-,41-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+/m0/s1
InChIKeyVWLUCMUVYLUCLC-SDYBAOGSSA-N
MW1525.57 g/mol
LogP-8.60
Rot. Bonds50

About [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate

[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate (PubChem CID 73351414) has the molecular formula C65H104N8O33 and a molecular weight of 1525.57 g/mol. Its IUPAC name is [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Name[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate
PubChem CID73351414
Molecular FormulaC65H104N8O33
Molecular Weight1525.57 g/mol
Exact Mass1524.67
IUPAC Name[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate
SMILESO=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCC(=O)NCCCC(=O)OCC(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C65H104N8O33/c74-31-39-52(87)55(90)58(93)61(104-39)97-24-7-4-15-42(77)69-27-45(80)66-21-10-18-49(84)101-35-65(73-48(83)30-72-64(96)100-34-38-13-2-1-3-14-38,36-102-50(85)19-11-22-67-46(81)28-70-43(78)16-5-8-25-98-62-59(94)56(91)53(88)40(32-75)105-62)37-103-51(86)20-12-23-68-47(82)29-71-44(79)17-6-9-26-99-63-60(95)57(92)54(89)41(33-76)106-63/h1-3,13-14,39-41,52-63,74-76,87-95H,4-12,15-37H2,(H,66,80)(H,67,81)(H,68,82)(H,69,77)(H,70,78)(H,71,79)(H,72,96)(H,73,83)/t39-,40-,41-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+/m0/s1
InChIKeyVWLUCMUVYLUCLC-SDYBAOGSSA-N
XLogP-8.60
TPSA619.07 Ų
H-Bond Donors20
H-Bond Acceptors33
Rotatable Bonds50
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.57
LogP ≤ 5-8.60
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate?
The IUPAC name of [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate (CID 73351414) is [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate.
What is the SMILES notation for [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate?
The canonical SMILES for [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate is O=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCC(=O)NCCCC(=O)OCC(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COC(=O)CCCNC(=O)CNC(=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 [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate?
The InChIKey is VWLUCMUVYLUCLC-SDYBAOGSSA-N. The full InChI is InChI=1S/C65H104N8O33/c74-31-39-52(87)55(90)58(93)61(104-39)97-24-7-4-15-42(77)69-27-45(80)66-21-10-18-49(84)101-35-65(73-48(83)30-72-64(96)100-34-38-13-2-1-3-14-38,36-102-50(85)19-11-22-67-46(81)28-70-43(78)16-5-8-25-98-62-59(94)56(91)53(88)40(32-75)105-62)37-103-51(86)20-12-23-68-47(82)29-71-44(79)17-6-9-26-99-63-60(95)57(92)54(89)41(33-76)106-63/h1-3,13-14,39-41,52-63,74-76,87-95H,4-12,15-37H2,(H,66,80)(H,67,81)(H,68,82)(H,69,77)(H,70,78)(H,71,79)(H,72,96)(H,73,83)/t39-,40-,41-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+/m0/s1.
What are the key properties of [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate?
[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate has a molecular weight of 1525.57 g/mol, XLogP of -8.60, 50 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxy]-2-[4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoyloxymethyl]propyl] 4-[[2-[5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]acetyl]amino]butanoate is sourced from PubChem (CID 73351414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).