N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide

C38H43N9O7 — CID 166750096

About N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide

N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide (PubChem CID 166750096) has the molecular formula C38H43N9O7 and a molecular weight of 737.82 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide
• PubChem CID: 166750096
• Molecular Formula: C38H43N9O7
• Molecular Weight: 737.82 g/mol
• Exact Mass: 737.33
• IUPAC Name: N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide
• SMILES: CC(C)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)c1ccccc1-2
• InChI: InChI=1S/C38H43N9O7/c1-23(2)47-37-28-9-5-4-8-26(28)21-46(30-11-7-6-10-29(30)36(37)44-45-47)35(53)17-16-31(49)39-18-32(50)40-19-33(51)41-20-34(52)42-24(3)38(54)43-27-14-12-25(22-48)13-15-27/h4-15,23-24,48H,16-22H2,1-3H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,54)/t24-/m0/s1
• InChIKey: LKLYMQDGWXQKDG-DEOSSOPVSA-N
• XLogP: 1.80
• TPSA: 216.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.82
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide?

The IUPAC name of N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide (CID 166750096) is N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide.

What is the SMILES notation for N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide?

The canonical SMILES for N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide is CC(C)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)c1ccccc1-2.

What is the InChIKey of N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide?

The InChIKey is LKLYMQDGWXQKDG-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H43N9O7/c1-23(2)47-37-28-9-5-4-8-26(28)21-46(30-11-7-6-10-29(30)36(37)44-45-47)35(53)17-16-31(49)39-18-32(50)40-19-33(51)41-20-34(52)42-24(3)38(54)43-27-14-12-25(22-48)13-15-27/h4-15,23-24,48H,16-22H2,1-3H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,54)/t24-/m0/s1.

What are the key properties of N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide?

N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide has a molecular weight of 737.82 g/mol, XLogP of 1.80, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanamide is sourced from PubChem (CID 166750096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).