(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid

C96H112F3N9O24 — CID 123792296

IUPAC(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid
SMILESC=CC[C@H](C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.N[C@H]1CCCC[C@H](C(=O)O)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.O=C(O)C(F)(F)F.O=C(OCc1ccccc1)[C@H]1CC=CC[C@H](NCc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)OCc2ccccc2)C1.O=C=O
InChIInChI=1S/C40H45N3O8.C37H41N3O6.C16H25N3O6.C2HF3O2.CO2/c1-3-15-32(38(46)49-26-29-17-8-5-9-18-29)25-34(39(47)50-27-30-19-10-6-11-20-30)41-36(44)35-23-14-24-43(35)37(45)33(16-4-2)42-40(48)51-28-31-21-12-7-13-22-31;41-34-33-21-12-22-40(33)35(42)31(38-24-27-13-4-1-5-14-27)20-11-10-19-30(36(43)45-25-28-15-6-2-7-16-28)23-32(39-34)37(44)46-26-29-17-8-3-9-18-29;17-10-5-2-1-4-9(15(22)23)8-11(16(24)25)18-13(20)12-6-3-7-19(12)14(10)21;3-2(4,5)1(6)7;2-1-3/h3-13,17-22,32-35H,1-2,14-16,23-28H2,(H,41,44)(H,42,48);1-11,13-18,30-33,38H,12,19-26H2,(H,39,41);9-12H,1-8,17H2,(H,18,20)(H,22,23)(H,24,25);(H,6,7);/t32-,33-,34+,35+;30-,31-,32-,33-;9-,10-,11-,12-;;/m100../s1
InChIKeyMUUPWNVXJIXMRF-SPASERFCSA-N
MW1832.98 g/mol
LogP9.45
Rot. Bonds29

About (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid

(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid (PubChem CID 123792296) has the molecular formula C96H112F3N9O24 and a molecular weight of 1832.98 g/mol. Its IUPAC name is (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid
PubChem CID123792296
Molecular FormulaC96H112F3N9O24
Molecular Weight1832.98 g/mol
Exact Mass1831.78
IUPAC Name(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid
SMILESC=CC[C@H](C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.N[C@H]1CCCC[C@H](C(=O)O)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.O=C(O)C(F)(F)F.O=C(OCc1ccccc1)[C@H]1CC=CC[C@H](NCc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)OCc2ccccc2)C1.O=C=O
InChIInChI=1S/C40H45N3O8.C37H41N3O6.C16H25N3O6.C2HF3O2.CO2/c1-3-15-32(38(46)49-26-29-17-8-5-9-18-29)25-34(39(47)50-27-30-19-10-6-11-20-30)41-36(44)35-23-14-24-43(35)37(45)33(16-4-2)42-40(48)51-28-31-21-12-7-13-22-31;41-34-33-21-12-22-40(33)35(42)31(38-24-27-13-4-1-5-14-27)20-11-10-19-30(36(43)45-25-28-15-6-2-7-16-28)23-32(39-34)37(44)46-26-29-17-8-3-9-18-29;17-10-5-2-1-4-9(15(22)23)8-11(16(24)25)18-13(20)12-6-3-7-19(12)14(10)21;3-2(4,5)1(6)7;2-1-3/h3-13,17-22,32-35H,1-2,14-16,23-28H2,(H,41,44)(H,42,48);1-11,13-18,30-33,38H,12,19-26H2,(H,39,41);9-12H,1-8,17H2,(H,18,20)(H,22,23)(H,24,25);(H,6,7);/t32-,33-,34+,35+;30-,31-,32-,33-;9-,10-,11-,12-;;/m100../s1
InChIKeyMUUPWNVXJIXMRF-SPASERFCSA-N
XLogP9.45
TPSA475.85 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001832.98
LogP ≤ 59.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid (CID 123792296) is (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid is C=CC[C@H](C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.N[C@H]1CCCC[C@H](C(=O)O)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.O=C(O)C(F)(F)F.O=C(OCc1ccccc1)[C@H]1CC=CC[C@H](NCc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)OCc2ccccc2)C1.O=C=O.
What is the InChIKey of (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid?
The InChIKey is MUUPWNVXJIXMRF-SPASERFCSA-N. The full InChI is InChI=1S/C40H45N3O8.C37H41N3O6.C16H25N3O6.C2HF3O2.CO2/c1-3-15-32(38(46)49-26-29-17-8-5-9-18-29)25-34(39(47)50-27-30-19-10-6-11-20-30)41-36(44)35-23-14-24-43(35)37(45)33(16-4-2)42-40(48)51-28-31-21-12-7-13-22-31;41-34-33-21-12-22-40(33)35(42)31(38-24-27-13-4-1-5-14-27)20-11-10-19-30(36(43)45-25-28-15-6-2-7-16-28)23-32(39-34)37(44)46-26-29-17-8-3-9-18-29;17-10-5-2-1-4-9(15(22)23)8-11(16(24)25)18-13(20)12-6-3-7-19(12)14(10)21;3-2(4,5)1(6)7;2-1-3/h3-13,17-22,32-35H,1-2,14-16,23-28H2,(H,41,44)(H,42,48);1-11,13-18,30-33,38H,12,19-26H2,(H,39,41);9-12H,1-8,17H2,(H,18,20)(H,22,23)(H,24,25);(H,6,7);/t32-,33-,34+,35+;30-,31-,32-,33-;9-,10-,11-,12-;;/m100../s1.
What are the key properties of (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid?
(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid has a molecular weight of 1832.98 g/mol, XLogP of 9.45, 29 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123792296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).