[12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate

C54H89N11O11 — CID 174261741

About [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate

[12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate (PubChem CID 174261741) has the molecular formula C54H89N11O11 and a molecular weight of 1068.37 g/mol. Its IUPAC name is [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate
• PubChem CID: 174261741
• Molecular Formula: C54H89N11O11
• Molecular Weight: 1068.37 g/mol
• Exact Mass: 1067.67
• IUPAC Name: [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate
• SMILES: CCC(=O)CCC(C)(C)OCCC(C)(N)NC(=O)OCC1C2CCc3nnn(C(C)(C)CCOC(C)(C)CCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)NC)cc4)C(C)C)c3CCC21
• InChI: InChI=1S/C54H89N11O11/c1-12-37(66)23-25-52(6,7)76-31-28-54(10,56)62-50(72)74-33-40-38-19-21-41-43(22-20-39(38)40)65(64-63-41)51(4,5)27-30-75-53(8,9)26-24-44(67)61-45(34(2)3)47(69)60-42(14-13-29-58-48(55)70)46(68)59-36-17-15-35(16-18-36)32-73-49(71)57-11/h15-18,34,38-40,42,45H,12-14,19-33,56H2,1-11H3,(H,57,71)(H,59,68)(H,60,69)(H,61,67)(H,62,72)(H3,55,58,70)/t38?,39?,40?,42-,45?,54?/m0/s1
• InChIKey: NSQIIDGNHNBUBE-DCNRMVAPSA-N
• XLogP: 5.63
• TPSA: 311.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate?

The IUPAC name of [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate (CID 174261741) is [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate.

What is the SMILES notation for [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate?

The canonical SMILES for [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate is CCC(=O)CCC(C)(C)OCCC(C)(N)NC(=O)OCC1C2CCc3nnn(C(C)(C)CCOC(C)(C)CCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)NC)cc4)C(C)C)c3CCC21.

What is the InChIKey of [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate?

The InChIKey is NSQIIDGNHNBUBE-DCNRMVAPSA-N. The full InChI is InChI=1S/C54H89N11O11/c1-12-37(66)23-25-52(6,7)76-31-28-54(10,56)62-50(72)74-33-40-38-19-21-41-43(22-20-39(38)40)65(64-63-41)51(4,5)27-30-75-53(8,9)26-24-44(67)61-45(34(2)3)47(69)60-42(14-13-29-58-48(55)70)46(68)59-36-17-15-35(16-18-36)32-73-49(71)57-11/h15-18,34,38-40,42,45H,12-14,19-33,56H2,1-11H3,(H,57,71)(H,59,68)(H,60,69)(H,61,67)(H,62,72)(H3,55,58,70)/t38?,39?,40?,42-,45?,54?/m0/s1.

What are the key properties of [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate?

[12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate has a molecular weight of 1068.37 g/mol, XLogP of 5.63, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[4-[5-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-amino-4-(2-methyl-5-oxoheptan-2-yl)oxybutan-2-yl]carbamate is sourced from PubChem (CID 174261741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).