N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide

C99H167N17O43S — CID 58518946

About N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide

N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide (PubChem CID 58518946) has the molecular formula C99H167N17O43S and a molecular weight of 2315.57 g/mol. Its IUPAC name is N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide
• PubChem CID: 58518946
• Molecular Formula: C99H167N17O43S
• Molecular Weight: 2315.57 g/mol
• Exact Mass: 2314.11
• IUPAC Name: N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide
• SMILES: CC(=O)NC1C(OC[C@H](NC(=O)CCCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCC[C@H](C)C(N)=O)C(=O)CCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCC[C@H](C)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C99H167N17O43S/c1-51(90(100)142)17-10-13-28-104-92(144)57(39-58(125)44-150-37-35-149-34-32-103-76(133)49-151-38-36-148-33-31-102-71(128)21-9-7-8-20-70-77-63(50-160-70)115-99(147)116-77)19-12-15-30-106-94(146)62(48-155-98-81(110-56(6)124)89(141)85(137)69(43-120)159-98)114-75(132)27-25-65(127)60(46-153-96-79(108-54(4)122)87(139)83(135)67(41-118)157-96)112-73(130)23-16-22-72(129)111-59(45-152-95-78(107-53(3)121)86(138)82(134)66(40-117)156-95)64(126)24-26-74(131)113-61(93(145)105-29-14-11-18-52(2)91(101)143)47-154-97-80(109-55(5)123)88(140)84(136)68(42-119)158-97/h51-52,57,59-63,66-70,77-89,95-98,117-120,134-141H,7-50H2,1-6H3,(H2,100,142)(H2,101,143)(H,102,128)(H,103,133)(H,104,144)(H,105,145)(H,106,146)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H2,115,116,147)/t51-,52-,57?,59-,60-,61-,62-,63-,66?,67?,68?,69?,70-,77-,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,95?,96?,97?,98?/m0/s1
• InChIKey: SEIPHPXIRHBKDQ-ANHJCDPOSA-N
• XLogP: -12.27
• TPSA: 910.34 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 44
• Rotatable Bonds: 80
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2315.57
LogP ≤ 5	-12.27
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide?

The IUPAC name of N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide (CID 58518946) is N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide.

What is the SMILES notation for N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide?

The canonical SMILES for N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide is CC(=O)NC1C(OC[C@H](NC(=O)CCCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCC[C@H](C)C(N)=O)C(=O)CCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCC[C@H](C)C(N)=O)OC(CO)C(O)C1O.

What is the InChIKey of N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide?

The InChIKey is SEIPHPXIRHBKDQ-ANHJCDPOSA-N. The full InChI is InChI=1S/C99H167N17O43S/c1-51(90(100)142)17-10-13-28-104-92(144)57(39-58(125)44-150-37-35-149-34-32-103-76(133)49-151-38-36-148-33-31-102-71(128)21-9-7-8-20-70-77-63(50-160-70)115-99(147)116-77)19-12-15-30-106-94(146)62(48-155-98-81(110-56(6)124)89(141)85(137)69(43-120)159-98)114-75(132)27-25-65(127)60(46-153-96-79(108-54(4)122)87(139)83(135)67(41-118)157-96)112-73(130)23-16-22-72(129)111-59(45-152-95-78(107-53(3)121)86(138)82(134)66(40-117)156-95)64(126)24-26-74(131)113-61(93(145)105-29-14-11-18-52(2)91(101)143)47-154-97-80(109-55(5)123)88(140)84(136)68(42-119)158-97/h51-52,57,59-63,66-70,77-89,95-98,117-120,134-141H,7-50H2,1-6H3,(H2,100,142)(H2,101,143)(H,102,128)(H,103,133)(H,104,144)(H,105,145)(H,106,146)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H2,115,116,147)/t51-,52-,57?,59-,60-,61-,62-,63-,66?,67?,68?,69?,70-,77-,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,95?,96?,97?,98?/m0/s1.

What are the key properties of N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide?

N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide has a molecular weight of 2315.57 g/mol, XLogP of -12.27, 80 rotatable bonds, 29 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide is sourced from PubChem (CID 58518946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).