[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate

C73H145N9O50 — CID 175634079

About [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate

[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate (PubChem CID 175634079) has the molecular formula C73H145N9O50 and a molecular weight of 1948.98 g/mol. Its IUPAC name is [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate
• PubChem CID: 175634079
• Molecular Formula: C73H145N9O50
• Molecular Weight: 1948.98 g/mol
• Exact Mass: 1947.91
• IUPAC Name: [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate
• SMILES: CN[C@H](CC(=O)NCCNC(=O)OCC(O)COCC(O)COCC(O)CNC(=O)OCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCNC(=O)OCC(O)COCC(O)COCC(O)CNC(=O)OCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C73H145N9O50/c1-74-51(69(116)76-3-5-78-71(118)130-36-48(96)32-126-28-44(92)24-122-20-40(88)8-80-73(120)132-38-50(98)34-128-30-46(94)26-124-22-42(90)10-82(13-54(101)63(110)67(114)58(105)17-85)14-55(102)64(111)68(115)59(106)18-86)6-60(107)75-2-4-77-70(117)129-35-47(95)31-125-27-43(91)23-121-19-39(87)7-79-72(119)131-37-49(97)33-127-29-45(93)25-123-21-41(89)9-81(11-52(99)61(108)65(112)56(103)15-83)12-53(100)62(109)66(113)57(104)16-84/h39-59,61-68,74,83-106,108-115H,2-38H2,1H3,(H,75,107)(H,76,116)(H,77,117)(H,78,118)(H,79,119)(H,80,120)/t39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52+,53+,54+,55+,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
• InChIKey: QPFKWARTXKWFET-XDPUHQQVSA-N
• XLogP: -23.09
• TPSA: 951.23 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 53
• Rotatable Bonds: 82
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.98
LogP ≤ 5	-23.09
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate?

The IUPAC name of [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate (CID 175634079) is [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate.

What is the SMILES notation for [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate?

The canonical SMILES for [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate is CN[C@H](CC(=O)NCCNC(=O)OCC(O)COCC(O)COCC(O)CNC(=O)OCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCNC(=O)OCC(O)COCC(O)COCC(O)CNC(=O)OCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate?

The InChIKey is QPFKWARTXKWFET-XDPUHQQVSA-N. The full InChI is InChI=1S/C73H145N9O50/c1-74-51(69(116)76-3-5-78-71(118)130-36-48(96)32-126-28-44(92)24-122-20-40(88)8-80-73(120)132-38-50(98)34-128-30-46(94)26-124-22-42(90)10-82(13-54(101)63(110)67(114)58(105)17-85)14-55(102)64(111)68(115)59(106)18-86)6-60(107)75-2-4-77-70(117)129-35-47(95)31-125-27-43(91)23-121-19-39(87)7-79-72(119)131-37-49(97)33-127-29-45(93)25-123-21-41(89)9-81(11-52(99)61(108)65(112)56(103)15-83)12-53(100)62(109)66(113)57(104)16-84/h39-59,61-68,74,83-106,108-115H,2-38H2,1H3,(H,75,107)(H,76,116)(H,77,117)(H,78,118)(H,79,119)(H,80,120)/t39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52+,53+,54+,55+,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1.

What are the key properties of [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate?

[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate has a molecular weight of 1948.98 g/mol, XLogP of -23.09, 82 rotatable bonds, 39 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 175634079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).