2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C47H69F3N10O15S — CID 175674746

About 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 175674746) has the molecular formula C47H69F3N10O15S and a molecular weight of 1103.18 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175674746
• Molecular Formula: C47H69F3N10O15S
• Molecular Weight: 1103.18 g/mol
• Exact Mass: 1102.46
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H68N10O13S.C2HF3O2/c1-6-25(4)38-44(66)50-28(15-16-34(46)56)40(62)51-31(21-35(47)57)41(63)53-32(23-69-18-8-10-36(58)49-30(42(64)54-38)20-26-11-13-27(68-5)14-12-26)45(67)55-17-7-9-33(55)43(65)52-29(19-24(2)3)39(61)48-22-37(59)60;3-2(4,5)1(6)7/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,56)(H2,47,57)(H,48,61)(H,49,58)(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)(H,59,60);(H,6,7)/t25-,28-,29-,30-,31-,32-,33-,38-;/m0./s1
• InChIKey: QMYNVEYXEANDAY-AJDWMHSWSA-N
• XLogP: -1.27
• TPSA: 394.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.18
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 175674746) is 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QMYNVEYXEANDAY-AJDWMHSWSA-N. The full InChI is InChI=1S/C45H68N10O13S.C2HF3O2/c1-6-25(4)38-44(66)50-28(15-16-34(46)56)40(62)51-31(21-35(47)57)41(63)53-32(23-69-18-8-10-36(58)49-30(42(64)54-38)20-26-11-13-27(68-5)14-12-26)45(67)55-17-7-9-33(55)43(65)52-29(19-24(2)3)39(61)48-22-37(59)60;3-2(4,5)1(6)7/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,56)(H2,47,57)(H,48,61)(H,49,58)(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)(H,59,60);(H,6,7)/t25-,28-,29-,30-,31-,32-,33-,38-;/m0./s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1103.18 g/mol, XLogP of -1.27, 18 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175674746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).