N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide

C71H89N15O8 — CID 155524952

IUPACN-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N(C)[C@@H](CCn1cc(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cc3ccccc3nc2CC)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN
InChIInChI=1S/C71H89N15O8/c1-7-54-52(43-49-27-15-17-29-56(49)76-54)66(89)80(3)58(70(93)85-38-19-31-59(85)68(91)81(4)61(64(87)74-36-21-34-72)41-47-23-11-9-12-24-47)33-40-84-46-51(78-79-84)45-63(83(6)67(90)53-44-50-28-16-18-30-57(50)77-55(53)8-2)71(94)86-39-20-32-60(86)69(92)82(5)62(65(88)75-37-22-35-73)42-48-25-13-10-14-26-48/h9-18,23-30,43-44,46,58-63H,7-8,19-22,31-42,45,72-73H2,1-6H3,(H,74,87)(H,75,88)/t58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyWPRJFLLJPSWRPM-DIGKZBRYSA-N
MW1280.59 g/mol
LogP4.76
Rot. Bonds29

About N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide

N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide (PubChem CID 155524952) has the molecular formula C71H89N15O8 and a molecular weight of 1280.59 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
PubChem CID155524952
Molecular FormulaC71H89N15O8
Molecular Weight1280.59 g/mol
Exact Mass1279.70
IUPAC NameN-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N(C)[C@@H](CCn1cc(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cc3ccccc3nc2CC)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN
InChIInChI=1S/C71H89N15O8/c1-7-54-52(43-49-27-15-17-29-56(49)76-54)66(89)80(3)58(70(93)85-38-19-31-59(85)68(91)81(4)61(64(87)74-36-21-34-72)41-47-23-11-9-12-24-47)33-40-84-46-51(78-79-84)45-63(83(6)67(90)53-44-50-28-16-18-30-57(50)77-55(53)8-2)71(94)86-39-20-32-60(86)69(92)82(5)62(65(88)75-37-22-35-73)42-48-25-13-10-14-26-48/h9-18,23-30,43-44,46,58-63H,7-8,19-22,31-42,45,72-73H2,1-6H3,(H,74,87)(H,75,88)/t58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyWPRJFLLJPSWRPM-DIGKZBRYSA-N
XLogP4.76
TPSA288.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.59
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide (CID 155524952) is N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide is CCc1nc2ccccc2cc1C(=O)N(C)[C@@H](CCn1cc(C[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cc3ccccc3nc2CC)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide?
The InChIKey is WPRJFLLJPSWRPM-DIGKZBRYSA-N. The full InChI is InChI=1S/C71H89N15O8/c1-7-54-52(43-49-27-15-17-29-56(49)76-54)66(89)80(3)58(70(93)85-38-19-31-59(85)68(91)81(4)61(64(87)74-36-21-34-72)41-47-23-11-9-12-24-47)33-40-84-46-51(78-79-84)45-63(83(6)67(90)53-44-50-28-16-18-30-57(50)77-55(53)8-2)71(94)86-39-20-32-60(86)69(92)82(5)62(65(88)75-37-22-35-73)42-48-25-13-10-14-26-48/h9-18,23-30,43-44,46,58-63H,7-8,19-22,31-42,45,72-73H2,1-6H3,(H,74,87)(H,75,88)/t58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide?
N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide has a molecular weight of 1280.59 g/mol, XLogP of 4.76, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 155524952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).