2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid

C69H79N12O17P — CID 170282393

IUPAC2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)NCCOCCOCCOCCN(C(=O)[C@H]3CCCN(c4cncc5ccccc45)C3)c3ccc(=O)n(CC(=O)O)c3)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C69H79N12O17P/c70-59(82)23-21-54(63(86)76-62(44-10-3-1-4-11-44)45-12-5-2-6-13-45)74-65(88)57-22-18-50-25-28-78(42-56(67(90)81(50)57)75-64(87)55-37-49-36-46(17-20-53(49)73-55)68(91)99(93,94)95)69(92)72-26-30-96-32-34-98-35-33-97-31-29-80(51-19-24-60(83)79(41-51)43-61(84)85)66(89)48-15-9-27-77(40-48)58-39-71-38-47-14-7-8-16-52(47)58/h1-8,10-14,16-17,19-20,24,36-39,41,48,50,54,56-57,62,73H,9,15,18,21-23,25-35,40,42-43H2,(H2,70,82)(H,72,92)(H,74,88)(H,75,87)(H,76,86)(H,84,85)(H2,93,94,95)/t48-,50+,54-,56-,57-/m0/s1
InChIKeyZXCJRYHLZCLDTN-OUTTUWBCSA-N
MW1379.43 g/mol
LogP3.81
Rot. Bonds30

About 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 170282393) has the molecular formula C69H79N12O17P and a molecular weight of 1379.43 g/mol. Its IUPAC name is 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
PubChem CID170282393
Molecular FormulaC69H79N12O17P
Molecular Weight1379.43 g/mol
Exact Mass1378.54
IUPAC Name2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)NCCOCCOCCOCCN(C(=O)[C@H]3CCCN(c4cncc5ccccc45)C3)c3ccc(=O)n(CC(=O)O)c3)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C69H79N12O17P/c70-59(82)23-21-54(63(86)76-62(44-10-3-1-4-11-44)45-12-5-2-6-13-45)74-65(88)57-22-18-50-25-28-78(42-56(67(90)81(50)57)75-64(87)55-37-49-36-46(17-20-53(49)73-55)68(91)99(93,94)95)69(92)72-26-30-96-32-34-98-35-33-97-31-29-80(51-19-24-60(83)79(41-51)43-61(84)85)66(89)48-15-9-27-77(40-48)58-39-71-38-47-14-7-8-16-52(47)58/h1-8,10-14,16-17,19-20,24,36-39,41,48,50,54,56-57,62,73H,9,15,18,21-23,25-35,40,42-43H2,(H2,70,82)(H,72,92)(H,74,88)(H,75,87)(H,76,86)(H,84,85)(H2,93,94,95)/t48-,50+,54-,56-,57-/m0/s1
InChIKeyZXCJRYHLZCLDTN-OUTTUWBCSA-N
XLogP3.81
TPSA396.86 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.43
LogP ≤ 53.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 170282393) is 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)NCCOCCOCCOCCN(C(=O)[C@H]3CCCN(c4cncc5ccccc45)C3)c3ccc(=O)n(CC(=O)O)c3)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is ZXCJRYHLZCLDTN-OUTTUWBCSA-N. The full InChI is InChI=1S/C69H79N12O17P/c70-59(82)23-21-54(63(86)76-62(44-10-3-1-4-11-44)45-12-5-2-6-13-45)74-65(88)57-22-18-50-25-28-78(42-56(67(90)81(50)57)75-64(87)55-37-49-36-46(17-20-53(49)73-55)68(91)99(93,94)95)69(92)72-26-30-96-32-34-98-35-33-97-31-29-80(51-19-24-60(83)79(41-51)43-61(84)85)66(89)48-15-9-27-77(40-48)58-39-71-38-47-14-7-8-16-52(47)58/h1-8,10-14,16-17,19-20,24,36-39,41,48,50,54,56-57,62,73H,9,15,18,21-23,25-35,40,42-43H2,(H2,70,82)(H,72,92)(H,74,88)(H,75,87)(H,76,86)(H,84,85)(H2,93,94,95)/t48-,50+,54-,56-,57-/m0/s1.
What are the key properties of 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 1379.43 g/mol, XLogP of 3.81, 30 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 170282393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).