(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

C41H62N12O13S — CID 135292703

About (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 135292703) has the molecular formula C41H62N12O13S and a molecular weight of 963.08 g/mol. Its IUPAC name is (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 135292703
• Molecular Formula: C41H62N12O13S
• Molecular Weight: 963.08 g/mol
• Exact Mass: 962.43
• IUPAC Name: (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• SMILES: CCC(C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCSC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C41H62N12O13S/c1-5-21(2)35-40(65)49-24(10-12-29(42)55)37(62)51-28(17-30(43)56)38(63)50-26(41(66)53(3)20-34(60)47-25(14-15-67-4)36(61)46-18-31(44)57)11-13-32(58)45-19-33(59)48-27(39(64)52-35)16-22-6-8-23(54)9-7-22/h6-9,21,24-28,35,54H,5,10-20H2,1-4H3,(H2,42,55)(H2,43,56)(H2,44,57)(H,45,58)(H,46,61)(H,47,60)(H,48,59)(H,49,65)(H,50,63)(H,51,62)(H,52,64)/t21?,24-,25-,26-,27-,28-,35?/m0/s1
• InChIKey: IZAACNIPPHMISQ-WURHHRRLSA-N
• XLogP: -5.25
• TPSA: 402.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.08
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The IUPAC name of (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 135292703) is (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

What is the SMILES notation for (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The canonical SMILES for (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is CCC(C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCSC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The InChIKey is IZAACNIPPHMISQ-WURHHRRLSA-N. The full InChI is InChI=1S/C41H62N12O13S/c1-5-21(2)35-40(65)49-24(10-12-29(42)55)37(62)51-28(17-30(43)56)38(63)50-26(41(66)53(3)20-34(60)47-25(14-15-67-4)36(61)46-18-31(44)57)11-13-32(58)45-19-33(59)48-27(39(64)52-35)16-22-6-8-23(54)9-7-22/h6-9,21,24-28,35,54H,5,10-20H2,1-4H3,(H2,42,55)(H2,43,56)(H2,44,57)(H,45,58)(H,46,61)(H,47,60)(H,48,59)(H,49,65)(H,50,63)(H,51,62)(H,52,64)/t21?,24-,25-,26-,27-,28-,35?/m0/s1.

What are the key properties of (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 963.08 g/mol, XLogP of -5.25, 19 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 135292703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).