Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2

C54H74N12O9 — CID 44291252

IUPAC(2R)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]5CCCN5C(=O)[C@H](CC6=CN=CN6)NC(=O)C)O
InChIInChI=1S/C54H74N12O9/c1-33(2)22-42(50(71)63-41(49(55)70)24-36-16-9-5-10-17-36)61-48(69)28-47(68)40(23-35-14-7-4-8-15-35)62-52(73)44(26-38-29-56-31-58-38)64-51(72)43(25-37-18-11-6-12-19-37)65-53(74)46-20-13-21-66(46)54(75)45(60-34(3)67)27-39-30-57-32-59-39/h5-6,9-12,16-19,29-33,35,40-47,68H,4,7-8,13-15,20-28H2,1-3H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,67)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)/t40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
InChIKeyNPYRCTHITOIVLV-VEUFVCKOSA-N
MW1035.20 g/mol
LogP3.70
Rot. Bonds27

About Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2

Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2 (PubChem CID 44291252) has the molecular formula C54H74N12O9 and a molecular weight of 1035.20 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameAc-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2
PubChem CID44291252
Molecular FormulaC54H74N12O9
Molecular Weight1035.20 g/mol
Exact Mass1034.57
IUPAC Name(2R)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]5CCCN5C(=O)[C@H](CC6=CN=CN6)NC(=O)C)O
InChIInChI=1S/C54H74N12O9/c1-33(2)22-42(50(71)63-41(49(55)70)24-36-16-9-5-10-17-36)61-48(69)28-47(68)40(23-35-14-7-4-8-15-35)62-52(73)44(26-38-29-56-31-58-38)64-51(72)43(25-37-18-11-6-12-19-37)65-53(74)46-20-13-21-66(46)54(75)45(60-34(3)67)27-39-30-57-32-59-39/h5-6,9-12,16-19,29-33,35,40-47,68H,4,7-8,13-15,20-28H2,1-3H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,67)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)/t40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
InChIKeyNPYRCTHITOIVLV-VEUFVCKOSA-N
XLogP3.70
TPSA316.00 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms75
Complexity1890

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.20
LogP ≤ 53.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2?
The IUPAC name of Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2 (CID 44291252) is (2R)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2?
The canonical SMILES for Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2 is CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]5CCCN5C(=O)[C@H](CC6=CN=CN6)NC(=O)C)O.
What is the InChIKey of Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2?
The InChIKey is NPYRCTHITOIVLV-VEUFVCKOSA-N. The full InChI is InChI=1S/C54H74N12O9/c1-33(2)22-42(50(71)63-41(49(55)70)24-36-16-9-5-10-17-36)61-48(69)28-47(68)40(23-35-14-7-4-8-15-35)62-52(73)44(26-38-29-56-31-58-38)64-51(72)43(25-37-18-11-6-12-19-37)65-53(74)46-20-13-21-66(46)54(75)45(60-34(3)67)27-39-30-57-32-59-39/h5-6,9-12,16-19,29-33,35,40-47,68H,4,7-8,13-15,20-28H2,1-3H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,67)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)/t40-,41-,42-,43-,44-,45-,46+,47-/m0/s1.
What are the key properties of Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2?
Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2 has a molecular weight of 1035.20 g/mol, XLogP of 3.70, 27 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2 is sourced from PubChem (CID 44291252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).