(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide

C84H107N23O15 — CID 52948481

IUPAC(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide
SMILESCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(C)=O)C(N)=O
InChIInChI=1S/C84H107N23O15/c1-49(97-79(117)68(37-55-41-93-61-27-13-11-25-59(55)61)106-81(119)66(35-53-21-7-5-8-22-53)104-77(115)64(30-15-18-32-85)102-83(121)70(39-57-43-88-47-95-57)99-72(110)45-91-51(3)108)75(113)90-34-20-17-29-63(74(87)112)101-76(114)50(2)98-80(118)69(38-56-42-94-62-28-14-12-26-60(56)62)107-82(120)67(36-54-23-9-6-10-24-54)105-78(116)65(31-16-19-33-86)103-84(122)71(40-58-44-89-48-96-58)100-73(111)46-92-52(4)109/h5-14,21-28,35-36,41-44,47-50,63-65,68-71,93-94H,15-20,29-34,37-40,45-46,85-86H2,1-4H3,(H2,87,112)(H,88,95)(H,89,96)(H,90,113)(H,91,108)(H,92,109)(H,97,117)(H,98,118)(H,99,110)(H,100,111)(H,101,114)(H,102,121)(H,103,122)(H,104,115)(H,105,116)(H,106,119)(H,107,120)/b66-35-,67-36+/t49-,50-,63+,64+,65+,68-,69-,70-,71-/m0/s1
InChIKeyMSHHGJCKYIIJJH-QYTZOHHYSA-N
MW1678.93 g/mol
LogP-0.61
Rot. Bonds49

About (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide

(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide (PubChem CID 52948481) has the molecular formula C84H107N23O15 and a molecular weight of 1678.93 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide
PubChem CID52948481
Molecular FormulaC84H107N23O15
Molecular Weight1678.93 g/mol
Exact Mass1677.83
IUPAC Name(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide
SMILESCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(C)=O)C(N)=O
InChIInChI=1S/C84H107N23O15/c1-49(97-79(117)68(37-55-41-93-61-27-13-11-25-59(55)61)106-81(119)66(35-53-21-7-5-8-22-53)104-77(115)64(30-15-18-32-85)102-83(121)70(39-57-43-88-47-95-57)99-72(110)45-91-51(3)108)75(113)90-34-20-17-29-63(74(87)112)101-76(114)50(2)98-80(118)69(38-56-42-94-62-28-14-12-26-60(56)62)107-82(120)67(36-54-23-9-6-10-24-54)105-78(116)65(31-16-19-33-86)103-84(122)71(40-58-44-89-48-96-58)100-73(111)46-92-52(4)109/h5-14,21-28,35-36,41-44,47-50,63-65,68-71,93-94H,15-20,29-34,37-40,45-46,85-86H2,1-4H3,(H2,87,112)(H,88,95)(H,89,96)(H,90,113)(H,91,108)(H,92,109)(H,97,117)(H,98,118)(H,99,110)(H,100,111)(H,101,114)(H,102,121)(H,103,122)(H,104,115)(H,105,116)(H,106,119)(H,107,120)/b66-35-,67-36+/t49-,50-,63+,64+,65+,68-,69-,70-,71-/m0/s1
InChIKeyMSHHGJCKYIIJJH-QYTZOHHYSA-N
XLogP-0.61
TPSA591.47 Ų
H-Bond Donors21
H-Bond Acceptors19
Rotatable Bonds49
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.93
LogP ≤ 5-0.61
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide (CID 52948481) is (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide is CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(C)=O)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide?
The InChIKey is MSHHGJCKYIIJJH-QYTZOHHYSA-N. The full InChI is InChI=1S/C84H107N23O15/c1-49(97-79(117)68(37-55-41-93-61-27-13-11-25-59(55)61)106-81(119)66(35-53-21-7-5-8-22-53)104-77(115)64(30-15-18-32-85)102-83(121)70(39-57-43-88-47-95-57)99-72(110)45-91-51(3)108)75(113)90-34-20-17-29-63(74(87)112)101-76(114)50(2)98-80(118)69(38-56-42-94-62-28-14-12-26-60(56)62)107-82(120)67(36-54-23-9-6-10-24-54)105-78(116)65(31-16-19-33-86)103-84(122)71(40-58-44-89-48-96-58)100-73(111)46-92-52(4)109/h5-14,21-28,35-36,41-44,47-50,63-65,68-71,93-94H,15-20,29-34,37-40,45-46,85-86H2,1-4H3,(H2,87,112)(H,88,95)(H,89,96)(H,90,113)(H,91,108)(H,92,109)(H,97,117)(H,98,118)(H,99,110)(H,100,111)(H,101,114)(H,102,121)(H,103,122)(H,104,115)(H,105,116)(H,106,119)(H,107,120)/b66-35-,67-36+/t49-,50-,63+,64+,65+,68-,69-,70-,71-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide?
(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide has a molecular weight of 1678.93 g/mol, XLogP of -0.61, 49 rotatable bonds, 21 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-N-[(Z)-3-[[(2S)-1-[[(2S)-1-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide is sourced from PubChem (CID 52948481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).