[(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate

About [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate

[(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate (PubChem CID 162499171) has the molecular formula C110H172N12O47 and a molecular weight of 2415.63 g/mol. Its IUPAC name is [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name	[(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate
PubChem CID	162499171
Molecular Formula	C110H172N12O47
Molecular Weight	2415.63 g/mol
Exact Mass	2414.15
IUPAC Name	[(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate
SMILES	[2H]C[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)CCCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O
InChI	InChI=1S/C110H172N12O47/c1-60-54-78(165-91(145)45-44-61(2)123)55-122(60)90(144)43-20-19-28-48-113-105(147)80(121-106(148)81(120-89(143)42-27-35-53-152-110-95(118-65(6)127)103(164-77(18)139)99(160-73(14)135)85(169-110)59-156-69(10)131)38-22-30-47-112-87(141)40-25-33-51-150-108-93(116-63(4)125)101(162-75(16)137)97(158-71(12)133)83(167-108)57-154-67(8)129)37-23-31-49-114-104(146)79(119-88(142)41-26-34-52-151-109-94(117-64(5)126)102(163-76(17)138)98(159-72(13)134)84(168-109)58-155-68(9)130)36-21-29-46-111-86(140)39-24-32-50-149-107-92(115-62(3)124)100(161-74(15)136)96(157-70(11)132)82(166-107)56-153-66(7)128/h60,78-85,92-103,107-110H,19-59H2,1-18H3,(H,111,140)(H,112,141)(H,113,147)(H,114,146)(H,115,124)(H,116,125)(H,117,126)(H,118,127)(H,119,142)(H,120,143)(H,121,148)/t60-,78-,79?,80?,81?,82?,83?,84?,85?,92?,93?,94?,95?,96+,97+,98+,99+,100-,101-,102-,103-,107-,108-,109-,110-/m1/s1/i1D
InChIKey	MFNAFSNJCVWVQG-VEFOORPFSA-N
XLogP	0.25
TPSA	773.22 Å²
H-Bond Donors	11
H-Bond Acceptors	47
Rotatable Bonds	76
Heavy Atoms	169
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2415.63
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate?

The IUPAC name of [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate (CID 162499171) is [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate?

The canonical SMILES for [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate is [2H]C[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)CCCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O.

What is the InChIKey of [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate?

The InChIKey is MFNAFSNJCVWVQG-VEFOORPFSA-N. The full InChI is InChI=1S/C110H172N12O47/c1-60-54-78(165-91(145)45-44-61(2)123)55-122(60)90(144)43-20-19-28-48-113-105(147)80(121-106(148)81(120-89(143)42-27-35-53-152-110-95(118-65(6)127)103(164-77(18)139)99(160-73(14)135)85(169-110)59-156-69(10)131)38-22-30-47-112-87(141)40-25-33-51-150-108-93(116-63(4)125)101(162-75(16)137)97(158-71(12)133)83(167-108)57-154-67(8)129)37-23-31-49-114-104(146)79(119-88(142)41-26-34-52-151-109-94(117-64(5)126)102(163-76(17)138)98(159-72(13)134)84(168-109)58-155-68(9)130)36-21-29-46-111-86(140)39-24-32-50-149-107-92(115-62(3)124)100(161-74(15)136)96(157-70(11)132)82(166-107)56-153-66(7)128/h60,78-85,92-103,107-110H,19-59H2,1-18H3,(H,111,140)(H,112,141)(H,113,147)(H,114,146)(H,115,124)(H,116,125)(H,117,126)(H,118,127)(H,119,142)(H,120,143)(H,121,148)/t60-,78-,79?,80?,81?,82?,83?,84?,85?,92?,93?,94?,95?,96+,97+,98+,99+,100-,101-,102-,103-,107-,108-,109-,110-/m1/s1/i1D.

What are the key properties of [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate?

[(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate has a molecular weight of 2415.63 g/mol, XLogP of 0.25, 76 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate is sourced from PubChem (CID 162499171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).