2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide

C50H65N11O7 — CID 75984562

About 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide

2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide (PubChem CID 75984562) has the molecular formula C50H65N11O7 and a molecular weight of 932.14 g/mol. Its IUPAC name is 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide
• PubChem CID: 75984562
• Molecular Formula: C50H65N11O7
• Molecular Weight: 932.14 g/mol
• Exact Mass: 931.51
• IUPAC Name: 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide
• SMILES: NCCC(N)C(=O)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C50H65N11O7/c51-21-17-34(52)43(62)53-22-18-37-47(66)60-23-9-16-41(60)48(67)61-40-15-6-1-10-29(40)26-42(61)46(65)57-39(25-31-28-55-36-14-5-3-12-33(31)36)45(64)59-50(19-7-8-20-50)49(68)58-38(44(63)56-37)24-30-27-54-35-13-4-2-11-32(30)35/h2-5,11-14,27-29,34,37-42,54-55H,1,6-10,15-26,51-52H2,(H,53,62)(H,56,63)(H,57,65)(H,58,68)(H,59,64)
• InChIKey: AYSUWIJIKDWDNQ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 269.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.14
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide?

The IUPAC name of 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide (CID 75984562) is 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide.

What is the SMILES notation for 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide?

The canonical SMILES for 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide is NCCC(N)C(=O)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O.

What is the InChIKey of 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide?

The InChIKey is AYSUWIJIKDWDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N11O7/c51-21-17-34(52)43(62)53-22-18-37-47(66)60-23-9-16-41(60)48(67)61-40-15-6-1-10-29(40)26-42(61)46(65)57-39(25-31-28-55-36-14-5-3-12-33(31)36)45(64)59-50(19-7-8-20-50)49(68)58-38(44(63)56-37)24-30-27-54-35-13-4-2-11-32(30)35/h2-5,11-14,27-29,34,37-42,54-55H,1,6-10,15-26,51-52H2,(H,53,62)(H,56,63)(H,57,65)(H,58,68)(H,59,64).

What are the key properties of 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide?

2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide has a molecular weight of 932.14 g/mol, XLogP of 1.66, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-N-[2-[12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]butanamide is sourced from PubChem (CID 75984562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).