6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid

C49H80N4O12S — CID 53353435

IUPAC6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCCCCCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C49H80N4O12S/c1-30(2)15-12-16-31(3)17-13-18-32(4)19-14-24-49(8)25-23-36-35(7)44(33(5)34(6)45(36)65-49)64-43(59)27-39(47(61)51-26-11-9-10-20-41(55)56)66-29-38(46(60)52-28-42(57)58)53-40(54)22-21-37(50)48(62)63/h30-32,37-39H,9-29,50H2,1-8H3,(H,51,61)(H,52,60)(H,53,54)(H,55,56)(H,57,58)(H,62,63)/t31?,32?,37-,38-,39?,49?/m0/s1
InChIKeyIBPMFWWOMRWOQQ-SHVFCQTLSA-N
MW949.26 g/mol
LogP7.17
Rot. Bonds33

About 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid

6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid (PubChem CID 53353435) has the molecular formula C49H80N4O12S and a molecular weight of 949.26 g/mol. Its IUPAC name is 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid
PubChem CID53353435
Molecular FormulaC49H80N4O12S
Molecular Weight949.26 g/mol
Exact Mass948.55
IUPAC Name6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCCCCCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C49H80N4O12S/c1-30(2)15-12-16-31(3)17-13-18-32(4)19-14-24-49(8)25-23-36-35(7)44(33(5)34(6)45(36)65-49)64-43(59)27-39(47(61)51-26-11-9-10-20-41(55)56)66-29-38(46(60)52-28-42(57)58)53-40(54)22-21-37(50)48(62)63/h30-32,37-39H,9-29,50H2,1-8H3,(H,51,61)(H,52,60)(H,53,54)(H,55,56)(H,57,58)(H,62,63)/t31?,32?,37-,38-,39?,49?/m0/s1
InChIKeyIBPMFWWOMRWOQQ-SHVFCQTLSA-N
XLogP7.17
TPSA260.75 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.26
LogP ≤ 57.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid (CID 53353435) is 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid is Cc1c(C)c2c(c(C)c1OC(=O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCCCCCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid?
The InChIKey is IBPMFWWOMRWOQQ-SHVFCQTLSA-N. The full InChI is InChI=1S/C49H80N4O12S/c1-30(2)15-12-16-31(3)17-13-18-32(4)19-14-24-49(8)25-23-36-35(7)44(33(5)34(6)45(36)65-49)64-43(59)27-39(47(61)51-26-11-9-10-20-41(55)56)66-29-38(46(60)52-28-42(57)58)53-40(54)22-21-37(50)48(62)63/h30-32,37-39H,9-29,50H2,1-8H3,(H,51,61)(H,52,60)(H,53,54)(H,55,56)(H,57,58)(H,62,63)/t31?,32?,37-,38-,39?,49?/m0/s1.
What are the key properties of 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid?
6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid has a molecular weight of 949.26 g/mol, XLogP of 7.17, 33 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 53353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).