tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate

C48H78ClN13O11 — CID 121313410

About tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate

tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate (PubChem CID 121313410) has the molecular formula C48H78ClN13O11 and a molecular weight of 1048.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate
• PubChem CID: 121313410
• Molecular Formula: C48H78ClN13O11
• Molecular Weight: 1048.68 g/mol
• Exact Mass: 1047.56
• IUPAC Name: tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H78ClN13O11/c1-45(2,3)70-41(65)56-32(19-14-16-25-55-40(60-42(66)71-46(4,5)6)61-43(67)72-47(7,8)9)37(63)53-26-17-27-62(44(68)73-48(10,11)12)28-29-69-31-22-20-30(21-23-31)18-13-15-24-54-39(52)59-38(64)33-35(50)58-36(51)34(49)57-33/h20-23,32H,13-19,24-29H2,1-12H3,(H,53,63)(H,56,65)(H4,50,51,58)(H3,52,54,59,64)(H2,55,60,61,66,67)/t32-/m0/s1
• InChIKey: ADVGQSDPWKZISI-YTTGMZPUSA-N
• XLogP: 5.95
• TPSA: 340.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate (CID 121313410) is tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate?

The InChIKey is ADVGQSDPWKZISI-YTTGMZPUSA-N. The full InChI is InChI=1S/C48H78ClN13O11/c1-45(2,3)70-41(65)56-32(19-14-16-25-55-40(60-42(66)71-46(4,5)6)61-43(67)72-47(7,8)9)37(63)53-26-17-27-62(44(68)73-48(10,11)12)28-29-69-31-22-20-30(21-23-31)18-13-15-24-54-39(52)59-38(64)33-35(50)58-36(51)34(49)57-33/h20-23,32H,13-19,24-29H2,1-12H3,(H,53,63)(H,56,65)(H4,50,51,58)(H3,52,54,59,64)(H2,55,60,61,66,67)/t32-/m0/s1.

What are the key properties of tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate?

tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate has a molecular weight of 1048.68 g/mol, XLogP of 5.95, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate is sourced from PubChem (CID 121313410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).