(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C46H72FN11O11S — CID 170916244

About (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 170916244) has the molecular formula C46H72FN11O11S and a molecular weight of 1006.21 g/mol. Its IUPAC name is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 170916244
• Molecular Formula: C46H72FN11O11S
• Molecular Weight: 1006.21 g/mol
• Exact Mass: 1005.51
• IUPAC Name: (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
• InChI: InChI=1S/C46H72FN11O11S/c1-6-8-9-18-58(25-39(63)53-32(21-26(3)4)41(64)51-24-37(50)61)46(69)31-16-19-70-20-17-38(62)52-33(22-28-10-12-29(47)13-11-28)44(67)57-40(27(5)7-2)45(68)54-30(14-15-35(48)59)42(65)56-34(23-36(49)60)43(66)55-31/h10-13,26-27,30-34,40H,6-9,14-25H2,1-5H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,64)(H,52,62)(H,53,63)(H,54,68)(H,55,66)(H,56,65)(H,57,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1
• InChIKey: CGUBTRDDMWEEKF-SFKWGLIHSA-N
• XLogP: -1.34
• TPSA: 353.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.21
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 170916244) is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.

What is the InChIKey of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is CGUBTRDDMWEEKF-SFKWGLIHSA-N. The full InChI is InChI=1S/C46H72FN11O11S/c1-6-8-9-18-58(25-39(63)53-32(21-26(3)4)41(64)51-24-37(50)61)46(69)31-16-19-70-20-17-38(62)52-33(22-28-10-12-29(47)13-11-28)44(67)57-40(27(5)7-2)45(68)54-30(14-15-35(48)59)42(65)56-34(23-36(49)60)43(66)55-31/h10-13,26-27,30-34,40H,6-9,14-25H2,1-5H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,64)(H,52,62)(H,53,63)(H,54,68)(H,55,66)(H,56,65)(H,57,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1.

What are the key properties of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1006.21 g/mol, XLogP of -1.34, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 170916244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).