N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide

C74H106N18O17 — CID 163168824

About N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide

N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide (PubChem CID 163168824) has the molecular formula C74H106N18O17 and a molecular weight of 1519.77 g/mol. Its IUPAC name is N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide
• PubChem CID: 163168824
• Molecular Formula: C74H106N18O17
• Molecular Weight: 1519.77 g/mol
• Exact Mass: 1518.80
• IUPAC Name: N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide
• SMILES: CCC(C)CCC(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NCC(=O)NC(CCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CO)C(=O)OC1C
• InChI: InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105)
• InChIKey: UNKSYZNQRBVIFM-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 568.69 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.77
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide?

The IUPAC name of N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide (CID 163168824) is N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide.

What is the SMILES notation for N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide?

The canonical SMILES for N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide is CCC(C)CCC(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NCC(=O)NC(CCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CO)C(=O)OC1C.

What is the InChIKey of N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide?

The InChIKey is UNKSYZNQRBVIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105).

What are the key properties of N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide?

N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide has a molecular weight of 1519.77 g/mol, XLogP of -2.63, 41 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[5-amino-1-[[5-amino-1-[[2-[[5-amino-1-[[1-[[9-butan-2-yl-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide is sourced from PubChem (CID 163168824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).