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

C39H58N12O13 — CID 118426199

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

(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 118426199) has the molecular formula C39H58N12O13 and a molecular weight of 902.96 g/mol. Its IUPAC name is (5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 118426199
• Molecular Formula: C39H58N12O13
• Molecular Weight: 902.96 g/mol
• Exact Mass: 902.42
• IUPAC Name: (5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C39H58N12O13/c1-5-18(2)32-39(64)49-23(10-12-27(40)53)36(61)50-26(15-28(41)54)37(62)48-24(35(60)46-20(4)34(59)45-19(3)33(58)44-16-29(42)55)11-13-30(56)43-17-31(57)47-25(38(63)51-32)14-21-6-8-22(52)9-7-21/h6-9,18-20,23-26,32,52H,5,10-17H2,1-4H3,(H2,40,53)(H2,41,54)(H2,42,55)(H,43,56)(H,44,58)(H,45,59)(H,46,60)(H,47,57)(H,48,62)(H,49,64)(H,50,61)(H,51,63)/t18-,19-,20-,23-,24-,25-,26-,32-/m0/s1
• InChIKey: RHLVHNLOQLJFKR-GNOWONFFSA-N
• XLogP: -5.93
• TPSA: 411.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.96
LogP ≤ 5	-5.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 118426199) is (5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

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

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

The InChIKey is RHLVHNLOQLJFKR-GNOWONFFSA-N. The full InChI is InChI=1S/C39H58N12O13/c1-5-18(2)32-39(64)49-23(10-12-27(40)53)36(61)50-26(15-28(41)54)37(62)48-24(35(60)46-20(4)34(59)45-19(3)33(58)44-16-29(42)55)11-13-30(56)43-17-31(57)47-25(38(63)51-32)14-21-6-8-22(52)9-7-21/h6-9,18-20,23-26,32,52H,5,10-17H2,1-4H3,(H2,40,53)(H2,41,54)(H2,42,55)(H,43,56)(H,44,58)(H,45,59)(H,46,60)(H,47,57)(H,48,62)(H,49,64)(H,50,61)(H,51,63)/t18-,19-,20-,23-,24-,25-,26-,32-/m0/s1.

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

(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 902.96 g/mol, XLogP of -5.93, 16 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 118426199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).