(3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide

C48H68FN11O12S — CID 90045668

About (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide

(3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide (PubChem CID 90045668) has the molecular formula C48H68FN11O12S and a molecular weight of 1042.20 g/mol. Its IUPAC name is (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide
• PubChem CID: 90045668
• Molecular Formula: C48H68FN11O12S
• Molecular Weight: 1042.20 g/mol
• Exact Mass: 1041.48
• IUPAC Name: (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide
• SMILES: CC[C@H](C)C1NN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C1=O
• InChI: InChI=1S/C48H68FN11O12S/c1-5-27(4)42-44(68)43(67)33(20-28-10-14-31(61)15-11-28)54-40(65)7-6-18-73-25-36(57-47(71)35(21-38(51)63)56-46(70)32(58-59-42)16-17-37(50)62)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-34(19-26(2)3)45(69)53-22-39(52)64/h8-15,26-27,32-36,42,58-59,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,69)(H,54,65)(H,55,66)(H,56,70)(H,57,71)/t27-,32-,33-,34-,35-,36-,42?/m0/s1
• InChIKey: SBSCWXIPGDXVTM-DTZJOCTBSA-N
• XLogP: -1.63
• TPSA: 373.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.20
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide?

The IUPAC name of (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide (CID 90045668) is (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide is CC[C@H](C)C1NN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C1=O.

What is the InChIKey of (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide?

The InChIKey is SBSCWXIPGDXVTM-DTZJOCTBSA-N. The full InChI is InChI=1S/C48H68FN11O12S/c1-5-27(4)42-44(68)43(67)33(20-28-10-14-31(61)15-11-28)54-40(65)7-6-18-73-25-36(57-47(71)35(21-38(51)63)56-46(70)32(58-59-42)16-17-37(50)62)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-34(19-26(2)3)45(69)53-22-39(52)64/h8-15,26-27,32-36,42,58-59,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,69)(H,54,65)(H,55,66)(H,56,70)(H,57,71)/t27-,32-,33-,34-,35-,36-,42?/m0/s1.

What are the key properties of (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide?

(3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide has a molecular weight of 1042.20 g/mol, XLogP of -1.63, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide is sourced from PubChem (CID 90045668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).