(7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C39H51N9O8 — CID 59917286

About (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 59917286) has the molecular formula C39H51N9O8 and a molecular weight of 773.89 g/mol. Its IUPAC name is (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

Molecular Properties

• Compound Name: (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• PubChem CID: 59917286
• Molecular Formula: C39H51N9O8
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.39
• IUPAC Name: (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1nnnn1C(C)(C)C
• InChI: InChI=1S/C39H51N9O8/c1-6-12-29(34(51)37(53)40-22-32(50)43-33(26-14-8-7-9-15-26)35-44-45-46-48(35)39(3,4)5)42-36(52)30-21-28-23-47(30)38(54)24(2)41-31(49)20-25-13-10-16-27(19-25)55-17-11-18-56-28/h7-10,13-16,19,24,28-30,33H,6,11-12,17-18,20-23H2,1-5H3,(H,40,53)(H,41,49)(H,42,52)(H,43,50)/t24-,28+,29?,30-,33?/m0/s1
• InChIKey: PJMMUZZJAYMWNM-RFKYMYRYSA-N
• XLogP: 1.12
• TPSA: 215.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The IUPAC name of (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 59917286) is (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

What is the SMILES notation for (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The canonical SMILES for (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1nnnn1C(C)(C)C.

What is the InChIKey of (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The InChIKey is PJMMUZZJAYMWNM-RFKYMYRYSA-N. The full InChI is InChI=1S/C39H51N9O8/c1-6-12-29(34(51)37(53)40-22-32(50)43-33(26-14-8-7-9-15-26)35-44-45-46-48(35)39(3,4)5)42-36(52)30-21-28-23-47(30)38(54)24(2)41-31(49)20-25-13-10-16-27(19-25)55-17-11-18-56-28/h7-10,13-16,19,24,28-30,33H,6,11-12,17-18,20-23H2,1-5H3,(H,40,53)(H,41,49)(H,42,52)(H,43,50)/t24-,28+,29?,30-,33?/m0/s1.

What are the key properties of (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

(7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide has a molecular weight of 773.89 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,12S)-N-[1-[[2-[[(1-tert-butyltetrazol-5-yl)-phenylmethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-methyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is sourced from PubChem (CID 59917286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).