(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid

C48H52N6O14 — CID 157197498

IUPAC(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid
SMILESC=Cc1c(C)/c2[nH]c1=Cc1[nH]c(c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)N[C@@H](CC(=O)O)C(=O)O)=CC1=NC(/C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]21C
InChIInChI=1S/C48H52N6O14/c1-8-24-21(2)30-16-35-28-12-9-27(46(65)67-6)43(47(66)68-7)48(28,5)38(52-35)18-31-23(4)26(11-14-40(56)54-37(45(63)64)20-42(59)60)34(51-31)17-33-25(22(3)29(50-33)15-32(24)49-30)10-13-39(55)53-36(44(61)62)19-41(57)58/h8-9,12,15-18,35-37,43,49-51H,1,10-11,13-14,19-20H2,2-7H3,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b30-16-,31-18?,32-15?,34-17?/t35?,36-,37-,43-,48+/m0/s1
InChIKeyWFKBJZQYEQCTTD-RPVKFSRCSA-N
MW936.97 g/mol
LogP0.08
Rot. Bonds17

About (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid

(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid (PubChem CID 157197498) has the molecular formula C48H52N6O14 and a molecular weight of 936.97 g/mol. Its IUPAC name is (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid
PubChem CID157197498
Molecular FormulaC48H52N6O14
Molecular Weight936.97 g/mol
Exact Mass936.35
IUPAC Name(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid
SMILESC=Cc1c(C)/c2[nH]c1=Cc1[nH]c(c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)N[C@@H](CC(=O)O)C(=O)O)=CC1=NC(/C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]21C
InChIInChI=1S/C48H52N6O14/c1-8-24-21(2)30-16-35-28-12-9-27(46(65)67-6)43(47(66)68-7)48(28,5)38(52-35)18-31-23(4)26(11-14-40(56)54-37(45(63)64)20-42(59)60)34(51-31)17-33-25(22(3)29(50-33)15-32(24)49-30)10-13-39(55)53-36(44(61)62)19-41(57)58/h8-9,12,15-18,35-37,43,49-51H,1,10-11,13-14,19-20H2,2-7H3,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b30-16-,31-18?,32-15?,34-17?/t35?,36-,37-,43-,48+/m0/s1
InChIKeyWFKBJZQYEQCTTD-RPVKFSRCSA-N
XLogP0.08
TPSA319.73 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.97
LogP ≤ 50.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid with MolForge

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Related Compounds

3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 123848900
3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid
CID 173475811
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
(2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid
CID 127051920
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
CID 54506271
3-[14-(2-carboxyethyl)-5,20-bis(ethenyl)-4,9,15,19-tetramethyl-2-oxa-22,23,24-triaza-21-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11,13,15,17,19-decaen-10-yl]propanoic acid
CID 102404366
(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid
CID 163912118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid (CID 157197498) is (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid is C=Cc1c(C)/c2[nH]c1=Cc1[nH]c(c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)N[C@@H](CC(=O)O)C(=O)O)=CC1=NC(/C=2)C2=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]21C.
What is the InChIKey of (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid?
The InChIKey is WFKBJZQYEQCTTD-RPVKFSRCSA-N. The full InChI is InChI=1S/C48H52N6O14/c1-8-24-21(2)30-16-35-28-12-9-27(46(65)67-6)43(47(66)68-7)48(28,5)38(52-35)18-31-23(4)26(11-14-40(56)54-37(45(63)64)20-42(59)60)34(51-31)17-33-25(22(3)29(50-33)15-32(24)49-30)10-13-39(55)53-36(44(61)62)19-41(57)58/h8-9,12,15-18,35-37,43,49-51H,1,10-11,13-14,19-20H2,2-7H3,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b30-16-,31-18?,32-15?,34-17?/t35?,36-,37-,43-,48+/m0/s1.
What are the key properties of (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid?
(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid has a molecular weight of 936.97 g/mol, XLogP of 0.08, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 157197498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).