(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid

(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid (PubChem CID 163806244) has the molecular formula C88H150N16O28 and a molecular weight of 1880.25 g/mol. Its IUPAC name is (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name	(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
PubChem CID	163806244
Molecular Formula	C88H150N16O28
Molecular Weight	1880.25 g/mol
Exact Mass	1879.08
IUPAC Name	(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
SMILES	CCCCC[C@H](CC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)C(NC(=O)[C@@H](CO)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](C(=O)C[C@@H](C)C(N)=O)C(C)C
InChI	InChI=1S/C88H150N16O28/c1-8-9-10-19-58(83(122)96-59(20-13-15-31-89)67(108)27-29-74(115)94-63(49-76(117)118)68(109)46-54(5)81(120)99-64(50-105)69(110)47-55(6)82(121)101-77(52(2)3)71(112)45-53(4)80(92)119)48-70(111)60(21-14-16-32-90)97-85(124)66-22-17-34-104(66)87(126)62(26-28-72(91)113)98-86(125)78(56(7)107)102-84(123)65(51-106)95-75(116)30-35-128-37-39-130-41-43-132-44-42-131-40-38-129-36-33-93-73(114)23-12-11-18-57-24-25-61-79(57)103-88(127)100-61/h52-66,77-79,105-107H,8-51,89-90H2,1-7H3,(H2,91,113)(H2,92,119)(H,93,114)(H,94,115)(H,95,116)(H,96,122)(H,97,124)(H,98,125)(H,99,120)(H,101,121)(H,102,123)(H,117,118)(H2,100,103,127)/t53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,77-,78?,79+/m1/s1
InChIKey	NJHFOHBCSORLPA-DYKSONIFSA-N
XLogP	-2.74
TPSA	691.05 Å²
H-Bond Donors	19
H-Bond Acceptors	29
Rotatable Bonds	76
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.25
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

The IUPAC name of (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid (CID 163806244) is (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

The canonical SMILES for (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid is CCCCC[C@H](CC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)C(NC(=O)[C@@H](CO)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](C(=O)C[C@@H](C)C(N)=O)C(C)C.

What is the InChIKey of (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

The InChIKey is NJHFOHBCSORLPA-DYKSONIFSA-N. The full InChI is InChI=1S/C88H150N16O28/c1-8-9-10-19-58(83(122)96-59(20-13-15-31-89)67(108)27-29-74(115)94-63(49-76(117)118)68(109)46-54(5)81(120)99-64(50-105)69(110)47-55(6)82(121)101-77(52(2)3)71(112)45-53(4)80(92)119)48-70(111)60(21-14-16-32-90)97-85(124)66-22-17-34-104(66)87(126)62(26-28-72(91)113)98-86(125)78(56(7)107)102-84(123)65(51-106)95-75(116)30-35-128-37-39-130-41-43-132-44-42-131-40-38-129-36-33-93-73(114)23-12-11-18-57-24-25-61-79(57)103-88(127)100-61/h52-66,77-79,105-107H,8-51,89-90H2,1-7H3,(H2,91,113)(H2,92,119)(H,93,114)(H,94,115)(H,95,116)(H,96,122)(H,97,124)(H,98,125)(H,99,120)(H,101,121)(H,102,123)(H,117,118)(H2,100,103,127)/t53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,77-,78?,79+/m1/s1.

What are the key properties of (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

Where does this data come from?

All data for (3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid is sourced from PubChem (CID 163806244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).