tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate

C68H115ClN18O16 — CID 134214240

IUPACtert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCCNC(=O)[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C68H115ClN18O16/c1-63(2,3)98-57(91)78-45(28-20-23-35-76-55(83-59(93)100-65(7,8)9)84-60(94)101-66(10,11)12)51(88)73-37-25-39-87(41-42-97-44-32-30-43(31-33-44)27-19-22-34-75-54(72)82-53(90)47-49(70)81-50(71)48(69)80-47)40-26-38-74-52(89)46(79-58(92)99-64(4,5)6)29-21-24-36-77-56(85-61(95)102-67(13,14)15)86-62(96)103-68(16,17)18/h30-33,45-46H,19-29,34-42H2,1-18H3,(H,73,88)(H,74,89)(H,78,91)(H,79,92)(H4,70,71,81)(H3,72,75,82,90)(H2,76,83,84,93,94)(H2,77,85,86,95,96)/t45-,46+
InChIKeyPXLKNCSHVHTMKJ-QWKHHPMFSA-N
MW1476.23 g/mol
LogP7.99
Rot. Bonds32

About tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate (PubChem CID 134214240) has the molecular formula C68H115ClN18O16 and a molecular weight of 1476.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
PubChem CID134214240
Molecular FormulaC68H115ClN18O16
Molecular Weight1476.23 g/mol
Exact Mass1474.84
IUPAC Nametert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCCNC(=O)[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C68H115ClN18O16/c1-63(2,3)98-57(91)78-45(28-20-23-35-76-55(83-59(93)100-65(7,8)9)84-60(94)101-66(10,11)12)51(88)73-37-25-39-87(41-42-97-44-32-30-43(31-33-44)27-19-22-34-75-54(72)82-53(90)47-49(70)81-50(71)48(69)80-47)40-26-38-74-52(89)46(79-58(92)99-64(4,5)6)29-21-24-36-77-56(85-61(95)102-67(13,14)15)86-62(96)103-68(16,17)18/h30-33,45-46H,19-29,34-42H2,1-18H3,(H,73,88)(H,74,89)(H,78,91)(H,79,92)(H4,70,71,81)(H3,72,75,82,90)(H2,76,83,84,93,94)(H2,77,85,86,95,96)/t45-,46+
InChIKeyPXLKNCSHVHTMKJ-QWKHHPMFSA-N
XLogP7.99
TPSA470.67 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001476.23
LogP ≤ 57.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

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'}

Analyze tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate (CID 134214240) is tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCCNC(=O)[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is PXLKNCSHVHTMKJ-QWKHHPMFSA-N. The full InChI is InChI=1S/C68H115ClN18O16/c1-63(2,3)98-57(91)78-45(28-20-23-35-76-55(83-59(93)100-65(7,8)9)84-60(94)101-66(10,11)12)51(88)73-37-25-39-87(41-42-97-44-32-30-43(31-33-44)27-19-22-34-75-54(72)82-53(90)47-49(70)81-50(71)48(69)80-47)40-26-38-74-52(89)46(79-58(92)99-64(4,5)6)29-21-24-36-77-56(85-61(95)102-67(13,14)15)86-62(96)103-68(16,17)18/h30-33,45-46H,19-29,34-42H2,1-18H3,(H,73,88)(H,74,89)(H,78,91)(H,79,92)(H4,70,71,81)(H3,72,75,82,90)(H2,76,83,84,93,94)(H2,77,85,86,95,96)/t45-,46+.
What are the key properties of tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 1476.23 g/mol, XLogP of 7.99, 32 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 134214240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).