2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid

C39H60N10O15 — CID 59033750

IUPAC2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid
SMILESCCC(C)C1NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCCN2C(=O)[C@@H](C)CNC(=O)C2CCCN2C1=O
InChIInChI=1S/C39H60N10O15/c1-5-19(2)31-39(64)49-12-8-10-25(49)35(60)40-15-20(3)38(63)48-11-7-6-9-24(48)36(61)43-17-27(52)45-22(13-29(54)55)33(58)41-16-26(51)44-23(14-30(56)57)34(59)42-18-28(53)46-32(21(4)50)37(62)47-31/h19-25,31-32,50H,5-18H2,1-4H3,(H,40,60)(H,41,58)(H,42,59)(H,43,61)(H,44,51)(H,45,52)(H,46,53)(H,47,62)(H,54,55)(H,56,57)/t19?,20-,21?,22?,23?,24?,25?,31?,32?/m0/s1
InChIKeySZAQVPPIHRTMNJ-FMCDIFKJSA-N
MW908.96 g/mol
LogP-5.21
Rot. Bonds7

About 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid

2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid (PubChem CID 59033750) has the molecular formula C39H60N10O15 and a molecular weight of 908.96 g/mol. Its IUPAC name is 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid
PubChem CID59033750
Molecular FormulaC39H60N10O15
Molecular Weight908.96 g/mol
Exact Mass908.42
IUPAC Name2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid
SMILESCCC(C)C1NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCCN2C(=O)[C@@H](C)CNC(=O)C2CCCN2C1=O
InChIInChI=1S/C39H60N10O15/c1-5-19(2)31-39(64)49-12-8-10-25(49)35(60)40-15-20(3)38(63)48-11-7-6-9-24(48)36(61)43-17-27(52)45-22(13-29(54)55)33(58)41-16-26(51)44-23(14-30(56)57)34(59)42-18-28(53)46-32(21(4)50)37(62)47-31/h19-25,31-32,50H,5-18H2,1-4H3,(H,40,60)(H,41,58)(H,42,59)(H,43,61)(H,44,51)(H,45,52)(H,46,53)(H,47,62)(H,54,55)(H,56,57)/t19?,20-,21?,22?,23?,24?,25?,31?,32?/m0/s1
InChIKeySZAQVPPIHRTMNJ-FMCDIFKJSA-N
XLogP-5.21
TPSA368.25 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.96
LogP ≤ 5-5.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid?
The IUPAC name of 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid (CID 59033750) is 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid?
The canonical SMILES for 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid is CCC(C)C1NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCCN2C(=O)[C@@H](C)CNC(=O)C2CCCN2C1=O.
What is the InChIKey of 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid?
The InChIKey is SZAQVPPIHRTMNJ-FMCDIFKJSA-N. The full InChI is InChI=1S/C39H60N10O15/c1-5-19(2)31-39(64)49-12-8-10-25(49)35(60)40-15-20(3)38(63)48-11-7-6-9-24(48)36(61)43-17-27(52)45-22(13-29(54)55)33(58)41-16-26(51)44-23(14-30(56)57)34(59)42-18-28(53)46-32(21(4)50)37(62)47-31/h19-25,31-32,50H,5-18H2,1-4H3,(H,40,60)(H,41,58)(H,42,59)(H,43,61)(H,44,51)(H,45,52)(H,46,53)(H,47,62)(H,54,55)(H,56,57)/t19?,20-,21?,22?,23?,24?,25?,31?,32?/m0/s1.
What are the key properties of 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid?
2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid has a molecular weight of 908.96 g/mol, XLogP of -5.21, 7 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid is sourced from PubChem (CID 59033750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).