(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

C62H95F3N12O13 — CID 71452257

IUPAC(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CCN)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C60H94N12O11.C2HF3O2/c1-5-45(63-3)53(73)69-51-41(27-29-61)19-21-43-23-25-47(71(43)59(51)79)55(75)67-49(39-15-9-7-10-16-39)57(77)65-31-13-33-81-35-37-83-38-36-82-34-14-32-66-58(78)50(40-17-11-8-12-18-40)68-56(76)48-26-24-44-22-20-42(28-30-62)52(60(80)72(44)48)70-54(74)46(6-2)64-4;3-2(4,5)1(6)7/h7-12,15-18,41-52,63-64H,5-6,13-14,19-38,61-62H2,1-4H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)(H,69,73)(H,70,74);(H,6,7)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+;/m1./s1
InChIKeyOQPQLXYZHOMQOH-MHAMPDMVSA-N
MW1273.51 g/mol
LogP1.60
Rot. Bonds34

About (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71452257) has the molecular formula C62H95F3N12O13 and a molecular weight of 1273.51 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71452257
Molecular FormulaC62H95F3N12O13
Molecular Weight1273.51 g/mol
Exact Mass1272.71
IUPAC Name(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CCN)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C60H94N12O11.C2HF3O2/c1-5-45(63-3)53(73)69-51-41(27-29-61)19-21-43-23-25-47(71(43)59(51)79)55(75)67-49(39-15-9-7-10-16-39)57(77)65-31-13-33-81-35-37-83-38-36-82-34-14-32-66-58(78)50(40-17-11-8-12-18-40)68-56(76)48-26-24-44-22-20-42(28-30-62)52(60(80)72(44)48)70-54(74)46(6-2)64-4;3-2(4,5)1(6)7/h7-12,15-18,41-52,63-64H,5-6,13-14,19-38,61-62H2,1-4H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)(H,69,73)(H,70,74);(H,6,7)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+;/m1./s1
InChIKeyOQPQLXYZHOMQOH-MHAMPDMVSA-N
XLogP1.60
TPSA356.31 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.51
LogP ≤ 51.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 71452257) is (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CCN)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OQPQLXYZHOMQOH-MHAMPDMVSA-N. The full InChI is InChI=1S/C60H94N12O11.C2HF3O2/c1-5-45(63-3)53(73)69-51-41(27-29-61)19-21-43-23-25-47(71(43)59(51)79)55(75)67-49(39-15-9-7-10-16-39)57(77)65-31-13-33-81-35-37-83-38-36-82-34-14-32-66-58(78)50(40-17-11-8-12-18-40)68-56(76)48-26-24-44-22-20-42(28-30-62)52(60(80)72(44)48)70-54(74)46(6-2)64-4;3-2(4,5)1(6)7/h7-12,15-18,41-52,63-64H,5-6,13-14,19-38,61-62H2,1-4H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)(H,69,73)(H,70,74);(H,6,7)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1273.51 g/mol, XLogP of 1.60, 34 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(3S,6S,7R,9aS)-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-aminoethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71452257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).